GENERAL INFO

Title: 000265883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O2
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: -546.783177442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8526 -2.6826 0.2538 8.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7703 -60.7337 -64.7144 3.1307 -0.2350 -0.3824

JOB |

Energies

Energy Value Units
SCF Done: -546.783173566 Eh
Zero-point correction 0.132191 Eh
Thermal correction to Energy 0.141405 Eh
Thermal correction to Enthalpy 0.142349 Eh
Thermal correction to Gibbs Free Energy 0.097141 Eh
Sum of electronic and zero-point Energies -546.650982 Eh
Sum of electronic and thermal Energies -546.641769 Eh
Sum of electronic and thermal Enthalpies -546.640825 Eh
Sum of electronic and thermal Free Energies -546.686033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8374 2.7379 0.0410 8.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7865 -60.6302 -64.7397 3.0001 0.1760 0.2108

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