GENERAL INFO

Title: 000252891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N4O
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: -639.908205007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9184 9.4870 0.0003 10.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1110 -71.5031 -82.6480 -16.9395 -0.0006 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -639.908210704 Eh
Zero-point correction 0.139817 Eh
Thermal correction to Energy 0.150023 Eh
Thermal correction to Enthalpy 0.150967 Eh
Thermal correction to Gibbs Free Energy 0.104016 Eh
Sum of electronic and zero-point Energies -639.768394 Eh
Sum of electronic and thermal Energies -639.758188 Eh
Sum of electronic and thermal Enthalpies -639.757244 Eh
Sum of electronic and thermal Free Energies -639.804194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8474 9.5235 -0.0003 10.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2776 -72.7757 -82.6481 16.7671 -0.0006 0.0019

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