GENERAL INFO
Title:
000043873
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/29067
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 14 N 2 O 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:
-609.505722964
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0372
3.6478
-1.6611
4.1402
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.9296
-84.2825
-73.6922
-2.6605
-5.3292
-0.3338
JOB
|
Energies
Energy
Value
Units
SCF Done:
-609.505732804
Eh
Zero-point correction
0.212798
Eh
Thermal correction to Energy
0.227024
Eh
Thermal correction to Enthalpy
0.227968
Eh
Thermal correction to Gibbs Free Energy
0.169264
Eh
Sum of electronic and zero-point Energies
-609.292935
Eh
Sum of electronic and thermal Energies
-609.278709
Eh
Sum of electronic and thermal Enthalpies
-609.277765
Eh
Sum of electronic and thermal Free Energies
-609.336469
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.9610
32.1072
50.5843
77.4628
91.0399
113.6320
116.2403
126.5441
178.2117
233.1693
255.7104
273.0517
303.0662
353.2133
402.9055
479.3478
487.1374
506.8356
587.9671
640.9597
667.1409
734.5724
763.7569
798.1810
837.9469
895.9208
901.4650
933.2003
988.0592
1025.6550
1038.3899
1075.3831
1077.5551
1086.7398
1128.9497
1144.6394
1170.8032
1219.2032
1237.8422
1245.1871
1274.7915
1279.6184
1284.9816
1311.7977
1322.6252
1333.0942
1349.2672
1369.1526
1389.4694
1395.1044
1439.5939
1447.3337
1467.0496
1472.9645
1478.4119
1483.8133
1491.1931
1662.5206
2950.9769
2965.5524
2977.6753
2993.8008
3007.9795
3009.1413
3011.1423
3025.0607
3067.8945
3070.2219
3077.7908
3078.8663
3101.1726
3512.5934
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9966
-3.9917
0.4635
4.1402
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.1445
-83.1766
-74.8082
0.8003
5.9677
-3.3928
Report data
This HTML file