GENERAL INFO

Title: 000253163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158508
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: -546.873594652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3312 5.7704 1.1553 10.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8778 -68.7910 -64.7217 -8.0675 -0.5452 -0.7611

JOB |

Energies

Energy Value Units
SCF Done: -546.873640036 Eh
Zero-point correction 0.131781 Eh
Thermal correction to Energy 0.141622 Eh
Thermal correction to Enthalpy 0.142567 Eh
Thermal correction to Gibbs Free Energy 0.096539 Eh
Sum of electronic and zero-point Energies -546.741859 Eh
Sum of electronic and thermal Energies -546.732018 Eh
Sum of electronic and thermal Enthalpies -546.731073 Eh
Sum of electronic and thermal Free Energies -546.777101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1705 -8.1219 0.0153 10.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6824 -66.7691 -64.5222 9.6133 -0.0364 -0.0972

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