GENERAL INFO
Title:
000056066
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36761
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 25 N 1 O 3 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1492.19339280
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4670
1.9983
-1.0597
5.0071
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.1514
-149.4399
-166.2073
5.1951
10.8629
2.7895
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1492.19342611
Eh
Zero-point correction
0.416877
Eh
Thermal correction to Energy
0.441331
Eh
Thermal correction to Enthalpy
0.442275
Eh
Thermal correction to Gibbs Free Energy
0.358358
Eh
Sum of electronic and zero-point Energies
-1491.776549
Eh
Sum of electronic and thermal Energies
-1491.752095
Eh
Sum of electronic and thermal Enthalpies
-1491.751151
Eh
Sum of electronic and thermal Free Energies
-1491.835068
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.8234
12.9027
24.2230
28.8211
55.1111
62.6794
72.6178
101.5029
108.0217
117.2043
126.5651
140.7369
159.3659
168.0828
194.3933
214.8565
222.2066
254.2876
274.6209
285.8819
287.9559
329.8215
335.7416
338.6266
370.4672
379.8241
412.6897
416.4027
437.2743
478.4801
497.0822
503.1583
508.7538
527.5775
556.8222
567.4943
576.5447
590.6381
600.7571
611.6860
644.8088
672.0545
696.9536
702.0661
710.5975
746.2207
758.4269
792.0368
810.7817
820.3915
834.7715
838.1062
860.3303
880.5593
882.9268
899.6433
905.3008
907.8140
943.8096
959.5970
966.8279
979.9021
984.6625
985.2616
994.9030
997.5940
1001.4455
1019.6338
1026.4101
1044.1650
1049.8483
1053.9057
1084.2901
1088.5903
1098.2329
1107.5269
1123.6473
1132.3752
1137.6805
1148.6150
1164.3662
1165.3191
1176.5718
1178.6769
1190.4677
1200.9161
1206.7049
1211.4314
1223.3757
1239.9743
1266.0371
1271.0843
1286.4353
1290.2814
1292.8913
1302.9443
1307.8025
1321.7091
1324.6771
1330.2356
1343.9083
1351.1214
1369.4912
1386.1104
1398.3060
1404.9870
1415.7546
1436.5206
1444.0247
1452.8317
1459.7727
1464.2141
1465.8644
1470.8952
1472.0242
1481.2260
1489.1445
1531.6857
1575.8564
1586.2576
1590.7590
1610.2567
2909.8982
2959.7516
2960.0702
2966.3974
2979.1508
2986.4153
2994.5152
2997.3737
3000.1465
3013.1388
3021.6604
3034.2747
3037.0730
3057.0551
3063.3680
3065.7743
3087.6669
3090.0448
3124.4352
3133.6514
3150.3030
3157.9224
3168.4739
3186.6507
3439.4991
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3274
1.3907
-2.0981
5.0062
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.6288
-152.8154
-164.0529
10.7103
5.4087
-6.2374
Report data
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