GENERAL INFO

Title: 000206251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4
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: -567.156870663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5682 4.9836 -1.3719 6.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1392 -78.3097 -75.4220 9.4117 -1.7832 7.3013

JOB |

Energies

Energy Value Units
SCF Done: -567.156869903 Eh
Zero-point correction 0.179323 Eh
Thermal correction to Energy 0.190378 Eh
Thermal correction to Enthalpy 0.191323 Eh
Thermal correction to Gibbs Free Energy 0.141245 Eh
Sum of electronic and zero-point Energies -566.977547 Eh
Sum of electronic and thermal Energies -566.966491 Eh
Sum of electronic and thermal Enthalpies -566.965547 Eh
Sum of electronic and thermal Free Energies -567.015624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0250 4.7129 0.3560 6.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8286 -78.6483 -74.2194 -10.1643 -0.2287 -5.3388

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