GENERAL INFO
Title:
000124357
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90871
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 15 N 5 O 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:
-660.982850661
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6845
-1.0192
-0.9494
2.1858
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.9550
-75.1629
-79.6384
-14.8434
8.0221
-2.4563
JOB
|
Energies
Energy
Value
Units
SCF Done:
-660.982792789
Eh
Zero-point correction
0.231860
Eh
Thermal correction to Energy
0.247694
Eh
Thermal correction to Enthalpy
0.248638
Eh
Thermal correction to Gibbs Free Energy
0.186571
Eh
Sum of electronic and zero-point Energies
-660.750933
Eh
Sum of electronic and thermal Energies
-660.735099
Eh
Sum of electronic and thermal Enthalpies
-660.734154
Eh
Sum of electronic and thermal Free Energies
-660.796222
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.0370
26.1349
31.3782
46.3026
100.6210
133.6508
155.1375
162.9551
190.6516
211.3844
246.2473
274.7554
280.6063
292.1170
301.5527
399.4517
408.4670
415.0807
425.7691
486.2876
527.2053
556.4862
565.2141
567.3240
626.2042
647.0997
672.5079
707.1368
747.3023
797.5253
835.5307
880.9881
894.3989
986.7595
996.1774
1024.2356
1038.8833
1069.9065
1078.3903
1119.9774
1133.6315
1155.7765
1199.1654
1214.9914
1234.7543
1256.5174
1280.8513
1290.5422
1294.5603
1327.2416
1339.5625
1351.9393
1370.3438
1382.0631
1430.3447
1456.7580
1459.5335
1470.8042
1608.7039
1622.5915
1657.7089
1673.6271
1689.3900
2853.1872
2885.1302
2929.7143
2984.4794
2992.7862
3040.8754
3066.0200
3352.2961
3469.9287
3478.6555
3507.7903
3511.9036
3549.0527
3606.2548
3695.4328
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6498
-0.8963
1.1193
2.1859
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.5276
-75.6523
-80.7246
15.1392
6.0171
0.9808
Report data
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