GENERAL INFO

Title: 000292501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O
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: -531.741183040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4523 -4.7603 0.0001 4.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9154 -79.5031 -72.2610 -3.0100 -0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -531.741178262 Eh
Zero-point correction 0.151637 Eh
Thermal correction to Energy 0.161167 Eh
Thermal correction to Enthalpy 0.162111 Eh
Thermal correction to Gibbs Free Energy 0.116802 Eh
Sum of electronic and zero-point Energies -531.589542 Eh
Sum of electronic and thermal Energies -531.580012 Eh
Sum of electronic and thermal Enthalpies -531.579067 Eh
Sum of electronic and thermal Free Energies -531.624376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7736 -4.6503 -0.0001 4.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0282 -80.0884 -72.2610 0.2165 -0.0004 -0.0001

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