GENERAL INFO
Title:
000113962
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87336
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 15 N 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:
-799.281516043
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5558
-1.0123
-1.3835
3.0775
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.4122
-69.3524
-69.9955
0.1263
0.6574
-1.0350
JOB
|
Energies
Energy
Value
Units
SCF Done:
-799.281498572
Eh
Zero-point correction
0.212664
Eh
Thermal correction to Energy
0.226587
Eh
Thermal correction to Enthalpy
0.227531
Eh
Thermal correction to Gibbs Free Energy
0.170293
Eh
Sum of electronic and zero-point Energies
-799.068835
Eh
Sum of electronic and thermal Energies
-799.054912
Eh
Sum of electronic and thermal Enthalpies
-799.053967
Eh
Sum of electronic and thermal Free Energies
-799.111205
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.5618
47.5591
57.4194
88.6317
92.9777
105.7915
132.9950
148.7534
171.4166
228.5714
259.6036
264.9589
286.6875
367.5880
400.5594
418.8113
443.0119
603.8843
662.8952
691.7486
737.3581
753.2791
782.7545
804.7171
892.3600
904.9381
911.6574
1026.1747
1033.5160
1057.3916
1073.0569
1101.3749
1119.4913
1127.7449
1201.6242
1233.3343
1242.8179
1258.1070
1268.5374
1289.1816
1303.4725
1327.3241
1346.8465
1390.6620
1423.7446
1451.8300
1467.3350
1469.6634
1476.9424
1477.0348
1487.7440
1488.1987
1595.0004
1670.7780
2969.5638
2976.0787
2981.3080
2982.3172
3012.1948
3022.1774
3041.4385
3066.0730
3073.4421
3076.2967
3098.6224
3113.4318
3337.7418
3446.7264
3457.8345
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5985
1.3851
-0.8953
3.0777
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.6683
-70.0668
-68.9844
0.2888
-0.2411
0.7815
Report data
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