GENERAL INFO

Title: 000136937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 1
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: -531.756371833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7749 -1.5213 -0.0003 2.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5208 -69.3471 -72.2287 -6.6271 -0.0013 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -531.756371215 Eh
Zero-point correction 0.150918 Eh
Thermal correction to Energy 0.160099 Eh
Thermal correction to Enthalpy 0.161043 Eh
Thermal correction to Gibbs Free Energy 0.115633 Eh
Sum of electronic and zero-point Energies -531.605453 Eh
Sum of electronic and thermal Energies -531.596272 Eh
Sum of electronic and thermal Enthalpies -531.595328 Eh
Sum of electronic and thermal Free Energies -531.640738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7481 1.5519 0.0003 2.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0094 -69.5395 -72.2287 6.2199 0.0014 0.0004

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