GENERAL INFO

Title: 000241501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146447
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: -531.766385502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4563 1.6249 0.0000 2.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9142 -73.8717 -72.1135 -7.5749 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -531.766383719 Eh
Zero-point correction 0.152085 Eh
Thermal correction to Energy 0.161541 Eh
Thermal correction to Enthalpy 0.162486 Eh
Thermal correction to Gibbs Free Energy 0.117264 Eh
Sum of electronic and zero-point Energies -531.614299 Eh
Sum of electronic and thermal Energies -531.604842 Eh
Sum of electronic and thermal Enthalpies -531.603898 Eh
Sum of electronic and thermal Free Energies -531.649119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4643 1.6128 0.0000 2.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4393 -74.0009 -72.1134 7.2142 0.0001 0.0000

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