GENERAL INFO

Title: 000021939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -563.815600387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4029 -2.4948 -0.0008 2.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8857 -69.7464 -71.6223 -15.1506 -0.0059 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -563.815598957 Eh
Zero-point correction 0.128043 Eh
Thermal correction to Energy 0.137653 Eh
Thermal correction to Enthalpy 0.138598 Eh
Thermal correction to Gibbs Free Energy 0.092501 Eh
Sum of electronic and zero-point Energies -563.687556 Eh
Sum of electronic and thermal Energies -563.677945 Eh
Sum of electronic and thermal Enthalpies -563.677001 Eh
Sum of electronic and thermal Free Energies -563.723098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3318 -2.5053 -0.0008 2.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0085 -70.9028 -71.6226 -14.1466 -0.0060 0.0021

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