GENERAL INFO

Title: 000256096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2
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: -418.604475855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1927 2.2762 -0.0256 2.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3360 -46.3171 -65.8742 1.6707 0.0872 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -418.604477828 Eh
Zero-point correction 0.143663 Eh
Thermal correction to Energy 0.151782 Eh
Thermal correction to Enthalpy 0.152726 Eh
Thermal correction to Gibbs Free Energy 0.111464 Eh
Sum of electronic and zero-point Energies -418.460815 Eh
Sum of electronic and thermal Energies -418.452696 Eh
Sum of electronic and thermal Enthalpies -418.451752 Eh
Sum of electronic and thermal Free Energies -418.493014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2103 -2.2668 0.0267 2.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5035 -46.4651 -65.8741 -1.8801 -0.0995 -0.0285

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