GENERAL INFO

Title: 000262981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N4
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: -564.665472665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8797 1.1172 -4.2788 5.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6453 -88.5853 -76.6428 -1.2885 -10.1251 -5.1178

JOB |

Energies

Energy Value Units
SCF Done: -564.665454625 Eh
Zero-point correction 0.127556 Eh
Thermal correction to Energy 0.140934 Eh
Thermal correction to Enthalpy 0.141878 Eh
Thermal correction to Gibbs Free Energy 0.087392 Eh
Sum of electronic and zero-point Energies -564.537899 Eh
Sum of electronic and thermal Energies -564.524521 Eh
Sum of electronic and thermal Enthalpies -564.523577 Eh
Sum of electronic and thermal Free Energies -564.578063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4852 0.0762 -3.9620 5.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6733 -90.1204 -78.6410 -3.2748 -10.2116 -2.3289

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