GENERAL INFO

Title: 000272544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171156
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: -624.099662636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2325 -1.1695 -1.2678 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7591 -75.0119 -73.5102 -5.9300 12.0218 2.5994

JOB |

Energies

Energy Value Units
SCF Done: -624.099686916 Eh
Zero-point correction 0.166851 Eh
Thermal correction to Energy 0.178055 Eh
Thermal correction to Enthalpy 0.178999 Eh
Thermal correction to Gibbs Free Energy 0.128633 Eh
Sum of electronic and zero-point Energies -623.932836 Eh
Sum of electronic and thermal Energies -623.921632 Eh
Sum of electronic and thermal Enthalpies -623.920688 Eh
Sum of electronic and thermal Free Energies -623.971054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2755 0.1266 -1.7139 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7615 -75.6805 -72.1402 -11.3644 -6.2200 0.1577

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