GENERAL INFO
Title:
000002756
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/65
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 N 6 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:
-1116.17152783
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6947
3.3528
-0.5858
3.8021
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.2053
-109.0272
-111.5719
8.7498
-7.0551
-4.1372
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1116.17155391
Eh
Zero-point correction
0.261617
Eh
Thermal correction to Energy
0.280131
Eh
Thermal correction to Enthalpy
0.281075
Eh
Thermal correction to Gibbs Free Energy
0.212578
Eh
Sum of electronic and zero-point Energies
-1115.909937
Eh
Sum of electronic and thermal Energies
-1115.891423
Eh
Sum of electronic and thermal Enthalpies
-1115.890478
Eh
Sum of electronic and thermal Free Energies
-1115.958976
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-22.5861
22.2897
31.6960
46.1600
56.5277
72.3261
77.3585
93.6452
107.4117
135.3033
157.0909
165.1525
198.7053
209.4494
227.4086
248.0326
257.2710
277.0979
321.3184
393.8425
398.9772
425.5815
437.4957
488.1754
563.3887
588.8811
600.7245
616.2624
626.8196
633.6540
639.7568
655.1842
666.8637
714.2006
754.1237
766.1808
778.4377
871.9670
879.6134
917.3464
963.7701
966.2267
1016.2520
1034.8002
1045.0604
1056.1788
1076.7649
1092.3224
1098.4348
1126.7606
1150.3932
1181.5038
1188.9868
1212.6568
1231.9059
1245.0110
1268.7971
1276.9866
1290.7997
1332.8028
1353.3150
1389.3604
1397.8074
1416.3999
1426.6150
1433.9205
1438.1041
1454.2213
1468.6959
1480.8825
1481.2153
1486.6182
1488.0728
1492.8155
1589.5931
1695.3221
2189.5320
2894.3408
2971.1253
2971.2448
2972.2901
3028.4128
3030.8536
3042.5290
3057.8246
3066.4084
3100.4812
3106.3465
3113.1367
3235.1719
3449.3070
3556.0760
3580.5668
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4528
3.4846
-0.4496
3.8020
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.9657
-108.6241
-111.4318
6.0921
-7.5665
-4.0353
Report data
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