GENERAL INFO
Title:
000104662
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87055
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 13 N 3
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:
-438.193500234
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8136
3.6219
1.0069
4.6956
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-45.5625
-60.6178
-63.1014
0.4582
-1.0158
-2.4952
JOB
|
Energies
Energy
Value
Units
SCF Done:
-438.193497599
Eh
Zero-point correction
0.196785
Eh
Thermal correction to Energy
0.207953
Eh
Thermal correction to Enthalpy
0.208897
Eh
Thermal correction to Gibbs Free Energy
0.158586
Eh
Sum of electronic and zero-point Energies
-437.996713
Eh
Sum of electronic and thermal Energies
-437.985545
Eh
Sum of electronic and thermal Enthalpies
-437.984601
Eh
Sum of electronic and thermal Free Energies
-438.034911
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.5566
77.8880
86.5407
98.4190
107.9529
208.9391
230.1043
245.5038
259.7028
326.5681
386.7094
439.7652
614.0290
636.2904
643.9559
660.0485
685.5634
764.2315
774.6836
794.9572
915.6730
957.7512
961.5204
993.7720
1038.2530
1044.5310
1074.0032
1100.9322
1116.8984
1152.4843
1170.1695
1214.1126
1231.4153
1258.4161
1284.9383
1293.0170
1331.2614
1361.1178
1403.4915
1407.9896
1435.1426
1446.1613
1451.3720
1460.5982
1465.8777
1469.3683
1480.3544
1489.3339
1497.9850
1598.0856
2850.6676
2866.3317
2967.8178
2978.8780
3011.9326
3027.2029
3037.3313
3048.1072
3071.9509
3093.0592
3232.7304
3437.2587
3581.8231
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0793
2.9187
-2.0113
4.6954
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-44.9360
-59.7904
-64.6443
-1.8246
-0.7155
1.9264
Report data
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