GENERAL INFO

Title: 000053671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 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: -641.149674461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1488 -1.5892 0.2326 6.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6764 -85.5813 -78.8073 14.4197 0.6437 -2.4049

JOB |

Energies

Energy Value Units
SCF Done: -641.149668666 Eh
Zero-point correction 0.162324 Eh
Thermal correction to Energy 0.173435 Eh
Thermal correction to Enthalpy 0.174379 Eh
Thermal correction to Gibbs Free Energy 0.124312 Eh
Sum of electronic and zero-point Energies -640.987345 Eh
Sum of electronic and thermal Energies -640.976234 Eh
Sum of electronic and thermal Enthalpies -640.975290 Eh
Sum of electronic and thermal Free Energies -641.025356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2318 1.1596 0.4564 6.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1943 -81.1595 -81.3540 -11.8275 -5.7952 -3.9136

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