GENERAL INFO
Title:
000113680
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87473
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 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:
-951.546818847
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3546
-0.9004
0.9264
3.5947
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.4068
-85.6402
-86.6472
1.0585
3.2717
0.8195
JOB
|
Energies
Energy
Value
Units
SCF Done:
-951.546843397
Eh
Zero-point correction
0.236074
Eh
Thermal correction to Energy
0.250463
Eh
Thermal correction to Enthalpy
0.251407
Eh
Thermal correction to Gibbs Free Energy
0.194220
Eh
Sum of electronic and zero-point Energies
-951.310769
Eh
Sum of electronic and thermal Energies
-951.296380
Eh
Sum of electronic and thermal Enthalpies
-951.295436
Eh
Sum of electronic and thermal Free Energies
-951.352623
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-22.0019
-5.6344
30.0053
63.7171
87.4847
95.4624
106.8371
159.3993
196.3660
206.9110
218.0089
252.3220
286.5614
342.7574
351.3082
375.8916
392.1755
446.1789
447.9542
485.0405
513.1703
521.6579
535.6331
578.4782
601.5581
626.3316
675.6041
699.2868
730.2096
753.1706
788.3369
878.6440
893.7956
901.3457
933.0130
967.9581
984.6486
992.9910
1011.1644
1045.2253
1067.0947
1079.1626
1097.4908
1106.9659
1178.6994
1184.4740
1208.6493
1231.6838
1260.2000
1295.2815
1300.6452
1307.5250
1371.2231
1371.7335
1393.6660
1427.5078
1443.1917
1469.8736
1473.1743
1478.5253
1480.7704
1581.6092
1596.2585
1611.6261
1640.3060
1679.0181
2938.8037
2973.0021
3020.7152
3050.0616
3053.8352
3082.7041
3095.0998
3117.1974
3134.4706
3138.7125
3154.5852
3497.2737
3533.9540
3627.1830
3694.0060
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1169
1.7651
0.2975
3.5943
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.1459
-86.3700
-85.4556
-1.7886
-3.8507
0.0148
Report data
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