GENERAL INFO

Title: 000003637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -527.905843549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9048 2.9647 0.0812 4.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6653 -68.7888 -71.7919 -4.2546 -0.3692 0.4140

JOB |

Energies

Energy Value Units
SCF Done: -527.905857285 Eh
Zero-point correction 0.152920 Eh
Thermal correction to Energy 0.162944 Eh
Thermal correction to Enthalpy 0.163888 Eh
Thermal correction to Gibbs Free Energy 0.117214 Eh
Sum of electronic and zero-point Energies -527.752937 Eh
Sum of electronic and thermal Energies -527.742913 Eh
Sum of electronic and thermal Enthalpies -527.741969 Eh
Sum of electronic and thermal Free Energies -527.788644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6542 -3.2697 0.0084 4.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1794 -70.3001 -71.8298 -4.0955 0.1407 -0.0886

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