GENERAL INFO

Title: 000252093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O2
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: -624.166050506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8714 -1.6373 0.4532 2.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3593 -80.7646 -77.5857 -20.0356 0.8462 -1.3279

JOB |

Energies

Energy Value Units
SCF Done: -624.166057901 Eh
Zero-point correction 0.166060 Eh
Thermal correction to Energy 0.178303 Eh
Thermal correction to Enthalpy 0.179248 Eh
Thermal correction to Gibbs Free Energy 0.125500 Eh
Sum of electronic and zero-point Energies -623.999998 Eh
Sum of electronic and thermal Energies -623.987754 Eh
Sum of electronic and thermal Enthalpies -623.986810 Eh
Sum of electronic and thermal Free Energies -624.040558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8315 -1.7012 -0.3738 2.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9101 -81.6557 -77.6467 19.9791 0.1153 1.7124

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