GENERAL INFO

Title: 000176480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 5 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: -617.968341458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8065 2.4170 0.0000 3.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4209 -81.5872 -76.2969 -4.2006 -0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -617.968344793 Eh
Zero-point correction 0.125960 Eh
Thermal correction to Energy 0.134801 Eh
Thermal correction to Enthalpy 0.135745 Eh
Thermal correction to Gibbs Free Energy 0.091771 Eh
Sum of electronic and zero-point Energies -617.842384 Eh
Sum of electronic and thermal Energies -617.833544 Eh
Sum of electronic and thermal Enthalpies -617.832600 Eh
Sum of electronic and thermal Free Energies -617.876574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7451 -2.4864 0.0000 3.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8394 -81.2864 -76.2972 -4.6041 0.0000 0.0001

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