GENERAL INFO
Title:
000055249
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37250
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 22 N 2 O 4 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:
-1505.99193793
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8132
1.3597
-3.5538
3.8909
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.1493
-152.0153
-155.7166
-6.0769
-2.4311
6.1577
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1505.99181217
Eh
Zero-point correction
0.368731
Eh
Thermal correction to Energy
0.393825
Eh
Thermal correction to Enthalpy
0.394770
Eh
Thermal correction to Gibbs Free Energy
0.311743
Eh
Sum of electronic and zero-point Energies
-1505.623081
Eh
Sum of electronic and thermal Energies
-1505.597987
Eh
Sum of electronic and thermal Enthalpies
-1505.597043
Eh
Sum of electronic and thermal Free Energies
-1505.680069
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-2.8872
16.6078
26.8925
30.7969
35.3051
51.3306
63.8196
69.8395
81.5047
107.3251
114.6658
121.7643
134.7899
148.5983
189.2584
204.4132
212.3694
229.3828
233.4899
240.0147
247.6744
255.9182
267.5586
276.9071
302.3274
319.3809
342.4191
355.2969
387.3893
406.1611
412.7447
424.6899
457.3903
459.0095
471.7864
501.0688
508.6559
556.9628
582.1556
594.0586
612.3624
622.0820
672.0327
674.6138
706.5893
707.9977
749.7631
766.5597
772.9375
800.3136
817.1104
824.2419
883.4069
888.7424
896.4344
903.5499
919.8382
930.5230
933.0416
936.3928
956.9420
961.1483
969.4805
976.9688
986.0110
986.9782
999.0200
1022.5079
1042.3504
1063.5825
1076.9587
1083.2605
1095.0085
1112.3904
1112.8516
1130.7033
1159.6349
1164.0785
1173.7074
1174.6555
1181.9554
1231.3935
1233.8274
1236.9380
1282.1536
1290.5904
1298.6325
1306.6521
1311.6548
1335.1566
1336.0056
1358.0931
1378.7269
1385.6294
1398.9175
1415.3631
1420.8747
1426.5688
1436.1115
1453.1149
1461.2187
1464.9664
1466.1477
1468.8534
1471.3254
1479.9877
1487.5444
1489.9956
1566.1151
1585.2969
1597.2404
1602.3714
1614.0174
2966.0319
2971.8502
2974.9124
2977.5115
2980.5155
2995.0972
3043.9669
3062.7456
3069.8142
3075.5127
3076.5709
3081.7552
3087.3323
3089.4303
3124.2348
3128.6151
3133.9001
3146.5772
3150.1147
3171.2483
3171.3224
3193.3208
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4255
3.7065
1.1051
3.8910
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.5565
-148.7061
-152.3510
6.8200
-2.5547
-5.4155
Report data
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