GENERAL INFO

Title: 000019955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4
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: -566.015733844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2516 1.0118 0.1032 2.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0446 -67.8479 -79.4011 0.6591 0.0213 0.8123

JOB |

Energies

Energy Value Units
SCF Done: -566.015732223 Eh
Zero-point correction 0.159851 Eh
Thermal correction to Energy 0.169711 Eh
Thermal correction to Enthalpy 0.170655 Eh
Thermal correction to Gibbs Free Energy 0.123522 Eh
Sum of electronic and zero-point Energies -565.855882 Eh
Sum of electronic and thermal Energies -565.846022 Eh
Sum of electronic and thermal Enthalpies -565.845078 Eh
Sum of electronic and thermal Free Energies -565.892210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2556 -1.0082 -0.0013 2.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0392 -67.7740 -79.4581 -0.6127 -0.0209 -0.0230

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