GENERAL INFO

Title: 000103918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 O 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: -565.015890923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9503 10.0714 -0.0850 12.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7976 -72.7170 -70.1024 -7.2968 -0.3196 -0.0295

JOB |

Energies

Energy Value Units
SCF Done: -565.015899867 Eh
Zero-point correction 0.148221 Eh
Thermal correction to Energy 0.158654 Eh
Thermal correction to Enthalpy 0.159598 Eh
Thermal correction to Gibbs Free Energy 0.111979 Eh
Sum of electronic and zero-point Energies -564.867679 Eh
Sum of electronic and thermal Energies -564.857246 Eh
Sum of electronic and thermal Enthalpies -564.856302 Eh
Sum of electronic and thermal Free Energies -564.903921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1271 9.9293 0.0783 12.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7700 -73.9081 -70.1028 8.3558 -0.3140 0.0147

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