GENERAL INFO
Title:
000056471
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36441
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 13 N 3 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:
-626.490975276
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7229
-1.7677
-0.1759
1.9179
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-50.0510
-88.2117
-74.9887
8.8196
6.3725
-0.7991
JOB
|
Energies
Energy
Value
Units
SCF Done:
-626.490979251
Eh
Zero-point correction
0.208834
Eh
Thermal correction to Energy
0.223189
Eh
Thermal correction to Enthalpy
0.224133
Eh
Thermal correction to Gibbs Free Energy
0.165347
Eh
Sum of electronic and zero-point Energies
-626.282145
Eh
Sum of electronic and thermal Energies
-626.267790
Eh
Sum of electronic and thermal Enthalpies
-626.266846
Eh
Sum of electronic and thermal Free Energies
-626.325632
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.6727
37.3940
51.2886
57.3040
85.7392
108.7747
131.8597
145.4620
206.9658
221.3693
250.6963
278.0502
292.6811
340.5272
398.9950
438.6467
499.5764
577.4376
602.0811
625.3497
656.0234
665.6165
758.0021
761.4564
810.2657
842.9000
869.2442
893.1239
907.8059
913.1415
966.1591
993.9373
1010.8986
1050.2099
1059.1179
1083.3313
1124.8780
1142.2090
1157.3442
1216.9144
1229.9462
1247.9672
1281.3363
1305.3944
1367.8450
1386.8267
1393.4809
1406.4372
1420.5311
1438.3718
1457.0574
1468.3105
1474.2917
1479.4730
1483.1000
1494.0584
1535.3683
1594.6096
1643.5083
2870.1103
2970.1266
2978.6223
2995.6079
3030.7499
3047.4897
3076.5707
3076.6498
3080.6855
3115.1675
3259.4479
3367.2215
3429.7619
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7076
-1.7777
-0.1316
1.9179
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.7455
-88.5210
-74.9220
8.4263
6.1991
-0.4996
Report data
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