GENERAL INFO

Title: 000243917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147330
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: -418.573853902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3413 3.2093 0.0003 4.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3676 -55.2499 -59.5483 -0.7550 -0.0011 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -418.573850519 Eh
Zero-point correction 0.138994 Eh
Thermal correction to Energy 0.147986 Eh
Thermal correction to Enthalpy 0.148930 Eh
Thermal correction to Gibbs Free Energy 0.104554 Eh
Sum of electronic and zero-point Energies -418.434856 Eh
Sum of electronic and thermal Energies -418.425865 Eh
Sum of electronic and thermal Enthalpies -418.424921 Eh
Sum of electronic and thermal Free Energies -418.469297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2058 3.3444 0.0003 4.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0003 -55.7448 -59.5484 0.3954 -0.0007 -0.0002

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