GENERAL INFO

Title: 000247976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150868
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: -546.797679108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2343 0.6449 0.1433 7.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5026 -60.7842 -64.8818 7.5029 0.2378 0.1724

JOB |

Energies

Energy Value Units
SCF Done: -546.797676136 Eh
Zero-point correction 0.132206 Eh
Thermal correction to Energy 0.142041 Eh
Thermal correction to Enthalpy 0.142985 Eh
Thermal correction to Gibbs Free Energy 0.096612 Eh
Sum of electronic and zero-point Energies -546.665470 Eh
Sum of electronic and thermal Energies -546.655636 Eh
Sum of electronic and thermal Enthalpies -546.654691 Eh
Sum of electronic and thermal Free Energies -546.701065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2295 -0.7108 0.0015 7.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3862 -60.6352 -64.8895 -7.5790 -0.0068 -0.0002

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