GENERAL INFO
Title:
000118431
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90361
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 26 N 2 O 4 S 2
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:
-1906.44546833
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0008
-0.0058
-2.8271
2.8271
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-173.9402
-161.3291
-170.9272
17.1040
-0.0262
-0.0688
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1906.44546786
Eh
Zero-point correction
0.413788
Eh
Thermal correction to Energy
0.444088
Eh
Thermal correction to Enthalpy
0.445032
Eh
Thermal correction to Gibbs Free Energy
0.346526
Eh
Sum of electronic and zero-point Energies
-1906.031680
Eh
Sum of electronic and thermal Energies
-1906.001380
Eh
Sum of electronic and thermal Enthalpies
-1906.000436
Eh
Sum of electronic and thermal Free Energies
-1906.098942
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.2088
13.3798
16.3469
22.2138
23.8321
27.2952
32.3832
57.1910
62.9602
68.4698
100.7308
101.9772
127.5849
131.2599
135.4023
147.3341
164.2937
191.5060
193.0786
193.5632
202.3418
206.9630
214.4061
227.6938
240.3474
252.8736
265.8274
279.1211
288.3176
298.7915
310.1244
323.8120
328.0019
331.7932
357.2103
386.9885
398.4970
409.9736
428.3951
436.5340
473.7783
477.3973
516.2005
526.7411
537.8416
551.9953
561.1933
574.3133
632.9344
637.7171
678.6181
720.5642
721.3577
753.2572
759.3859
761.2964
769.0807
791.3506
852.4457
853.3760
889.7625
924.1809
924.3383
939.6805
939.9953
947.5652
948.4851
989.2148
990.8360
999.3035
1005.1957
1032.8315
1033.1581
1067.6144
1073.7359
1105.0910
1105.2452
1112.8120
1112.8597
1145.0667
1145.1159
1159.4135
1159.8658
1177.6499
1179.7632
1217.7348
1217.9292
1254.1061
1258.1086
1272.7995
1280.5176
1283.5427
1307.0073
1313.2266
1316.5272
1336.2398
1337.6211
1378.5309
1378.7200
1391.0003
1400.2123
1400.3538
1422.0537
1422.1690
1443.1852
1443.4618
1451.7632
1451.8869
1458.2148
1458.2812
1463.4272
1463.5004
1466.0019
1466.0453
1471.8161
1471.8432
1475.3498
1475.3987
1492.2787
1492.3227
1496.1719
1505.4081
1629.5177
1629.7616
2982.4780
2982.5519
2993.0771
2993.1582
2995.6453
2995.9591
3003.7660
3003.8616
3004.0899
3004.4201
3056.0775
3056.2134
3078.1844
3078.2596
3080.1647
3080.2761
3091.5543
3091.6172
3095.3782
3095.3827
3099.5892
3099.6586
3104.9971
3105.0214
3148.4813
3148.5013
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
0.0086
2.8270
2.8271
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-173.9945
-161.2750
-170.9003
-17.0839
0.0428
-0.0838
Report data
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