GENERAL INFO
Title:
/TPSSh_BS1_optimized_structures tpssh_cluster
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194306
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
G. Algarra, Andrés
Formula:
C12H36Cl3Mo3N6S4
Calculation type:
Geometry optimization Minimum
Method(s):
RTPSSh
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2434.01233749
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0050
-0.0059
3.3052
3.3052
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-204.9747
-204.9794
-242.7233
-0.0083
0.0044
0.0007
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2434.01233749
Eh
Zero-point correction
0.535223
Eh
Thermal correction to Energy
0.573047
Eh
Thermal correction to Enthalpy
0.573991
Eh
Thermal correction to Gibbs Free Energy
0.470468
Eh
Sum of electronic and zero-point Energies
-2433.477115
Eh
Sum of electronic and thermal Energies
-2433.439290
Eh
Sum of electronic and thermal Enthalpies
-2433.438346
Eh
Sum of electronic and thermal Free Energies
-2433.541870
Eh
IR spectrum
Selected frequency:
.... select ....
Base
63.0345
63.2711
66.1446
75.2112
75.7616
89.0621
97.5967
102.8471
103.0905
126.6277
127.4660
133.2371
142.1085
144.3982
144.8535
158.0379
166.3979
166.7185
172.5369
173.1770
176.9307
189.8718
190.0347
200.3810
216.8889
220.1627
220.9039
231.4904
231.8827
233.7268
236.4718
236.6083
238.6092
249.4249
250.2216
253.8964
257.2583
261.1134
264.5162
279.5946
280.1309
282.4908
290.8041
291.1010
309.0745
319.5098
337.8539
338.2779
371.7183
372.0019
382.0461
382.5609
384.7245
393.8164
394.1753
394.2673
402.0064
403.0579
403.5669
430.5716
430.9807
437.4072
444.0881
461.4012
461.6849
496.0501
565.4799
565.9569
566.5800
840.4949
840.7379
840.7975
866.7781
866.9070
868.0827
1003.9772
1004.3054
1005.5552
1010.9485
1011.0285
1012.1354
1031.2977
1031.3799
1031.5661
1048.0983
1048.8127
1049.4134
1056.9539
1057.5213
1058.3967
1067.5856
1068.0678
1069.0294
1093.7914
1094.1594
1094.1793
1119.0224
1120.4933
1121.4579
1175.5602
1175.6434
1175.8258
1203.9603
1204.0507
1204.1806
1258.9008
1259.3135
1260.3465
1309.9480
1310.0551
1310.4228
1323.4286
1324.0197
1324.4212
1381.2318
1381.3224
1381.4163
1410.1387
1410.6687
1411.1626
1441.7721
1442.4473
1444.0801
1461.3307
1461.6156
1462.5968
1465.9288
1466.0526
1466.3823
1471.8823
1471.9926
1472.2424
1509.5567
1509.6888
1509.9682
1515.5795
1515.5907
1515.6126
1519.2036
1519.3907
1519.8207
1519.9323
1520.8526
1522.5502
1522.6847
1522.7417
1523.2647
1524.6566
1524.9332
1525.2522
3048.4918
3048.5550
3048.5951
3052.0789
3052.2357
3052.5107
3052.7864
3052.8845
3053.1556
3060.1070
3060.2043
3060.4945
3105.1964
3105.4299
3105.5983
3124.7455
3124.7862
3124.8424
3141.8978
3142.1640
3142.2512
3146.9290
3147.0125
3147.3345
3180.5455
3180.9065
3181.0390
3191.0097
3191.0959
3191.2540
3414.7723
3414.9452
3415.2193
3416.7497
3416.9772
3417.3086
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0050
-0.0059
3.3052
3.3052
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-204.9747
-204.9794
-242.7232
-0.0083
0.0044
0.0007
Report data
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