GENERAL INFO
Title:
000107455
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85030
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 18 N 2 O 1 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:
-1562.08641435
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.5008
-1.4231
0.2444
8.6226
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.6646
-141.4928
-138.6717
-7.8445
3.7257
1.6879
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1562.08637328
Eh
Zero-point correction
0.300463
Eh
Thermal correction to Energy
0.321456
Eh
Thermal correction to Enthalpy
0.322400
Eh
Thermal correction to Gibbs Free Energy
0.248122
Eh
Sum of electronic and zero-point Energies
-1561.785910
Eh
Sum of electronic and thermal Energies
-1561.764917
Eh
Sum of electronic and thermal Enthalpies
-1561.763973
Eh
Sum of electronic and thermal Free Energies
-1561.838252
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.2773
25.9343
38.5430
59.2927
66.0592
74.2242
80.6601
83.1837
117.4853
136.7998
155.2658
163.5984
190.1324
191.2876
227.8316
244.0133
247.5231
281.7715
291.6805
325.0118
341.1924
367.7159
388.3429
403.5513
413.5148
468.5979
470.3842
504.1863
524.2954
530.4123
535.5622
580.0833
616.4597
663.8310
676.4325
715.0381
725.5647
743.5593
753.1469
800.1914
821.4517
823.2851
871.5913
884.5008
927.9425
928.5881
941.0958
948.3266
966.2740
966.6058
991.8487
1051.4574
1055.4457
1096.5051
1103.1770
1111.2268
1113.5292
1130.8896
1149.2719
1166.9005
1203.7633
1219.5508
1254.6660
1259.5604
1278.1994
1297.4858
1307.4564
1313.6142
1340.8599
1349.7201
1373.8407
1376.7941
1385.9985
1394.9079
1430.8468
1445.8359
1454.9242
1458.9770
1465.3776
1473.9247
1477.8447
1480.8984
1485.2916
1490.7629
1504.0077
1529.6366
1543.7003
1585.6311
1616.4025
1636.4867
2951.4271
2958.0732
2978.4034
2997.5230
3018.9075
3021.3201
3024.3662
3046.3947
3074.5704
3081.8486
3084.2005
3093.1814
3103.6883
3113.8105
3123.9937
3146.5447
3166.6855
3172.6279
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.5556
-0.8112
0.6989
8.6224
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.8079
-140.2624
-137.9098
8.5091
0.9893
0.3036
Report data
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