GENERAL INFO

Title: 000260036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159795
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: -418.585070179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8309 -44.8219 -66.1199 5.5296 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -418.585062392 Eh
Zero-point correction 0.143425 Eh
Thermal correction to Energy 0.150560 Eh
Thermal correction to Enthalpy 0.151505 Eh
Thermal correction to Gibbs Free Energy 0.111550 Eh
Sum of electronic and zero-point Energies -418.441638 Eh
Sum of electronic and thermal Energies -418.434502 Eh
Sum of electronic and thermal Enthalpies -418.433558 Eh
Sum of electronic and thermal Free Energies -418.473513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7060 -44.9471 -66.1198 5.6405 -0.0001 0.0000

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