GENERAL INFO

Title: 000274090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2
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: -379.322096880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7758 0.8272 0.0013 3.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4665 -41.0128 -56.5662 0.0151 0.0030 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -379.322098018 Eh
Zero-point correction 0.115248 Eh
Thermal correction to Energy 0.121381 Eh
Thermal correction to Enthalpy 0.122325 Eh
Thermal correction to Gibbs Free Energy 0.084957 Eh
Sum of electronic and zero-point Energies -379.206850 Eh
Sum of electronic and thermal Energies -379.200717 Eh
Sum of electronic and thermal Enthalpies -379.199773 Eh
Sum of electronic and thermal Free Energies -379.237141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7692 -0.8570 0.0013 3.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6386 -41.0376 -56.5662 0.2163 -0.0028 0.0007

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