GENERAL INFO

Title: 000274201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2
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: -380.481815817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1796 0.2024 -0.0569 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0564 -50.4618 -55.8153 0.2652 -0.1529 -0.7182

JOB |

Energies

Energy Value Units
SCF Done: -380.481822581 Eh
Zero-point correction 0.134389 Eh
Thermal correction to Energy 0.141855 Eh
Thermal correction to Enthalpy 0.142799 Eh
Thermal correction to Gibbs Free Energy 0.102262 Eh
Sum of electronic and zero-point Energies -380.347434 Eh
Sum of electronic and thermal Energies -380.339967 Eh
Sum of electronic and thermal Enthalpies -380.339023 Eh
Sum of electronic and thermal Free Energies -380.379561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1869 0.0869 0.0645 2.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2530 -50.3193 -55.9034 -0.5808 0.1816 -0.0254

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