GENERAL INFO

Title: 000015637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 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: -587.051339755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5860 3.9229 0.2360 3.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6371 -71.2839 -79.6514 15.2114 0.3669 -0.1672

JOB |

Energies

Energy Value Units
SCF Done: -587.051352724 Eh
Zero-point correction 0.167301 Eh
Thermal correction to Energy 0.178646 Eh
Thermal correction to Enthalpy 0.179590 Eh
Thermal correction to Gibbs Free Energy 0.129913 Eh
Sum of electronic and zero-point Energies -586.884051 Eh
Sum of electronic and thermal Energies -586.872707 Eh
Sum of electronic and thermal Enthalpies -586.871763 Eh
Sum of electronic and thermal Free Energies -586.921440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8267 -3.8863 -0.0083 3.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9370 -73.0830 -79.6118 13.7987 0.0236 0.0129

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