GENERAL INFO

Title: 000264071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5O2
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: -656.233169326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9716 0.0988 0.0284 1.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7575 -80.3878 -77.0854 20.9036 0.2374 -0.4118

JOB |

Energies

Energy Value Units
SCF Done: -656.233170480 Eh
Zero-point correction 0.143431 Eh
Thermal correction to Energy 0.155301 Eh
Thermal correction to Enthalpy 0.156245 Eh
Thermal correction to Gibbs Free Energy 0.104373 Eh
Sum of electronic and zero-point Energies -656.089740 Eh
Sum of electronic and thermal Energies -656.077870 Eh
Sum of electronic and thermal Enthalpies -656.076925 Eh
Sum of electronic and thermal Free Energies -656.128798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9701 -0.1278 -0.0043 1.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7397 -80.9989 -77.0694 20.4940 -0.0163 -0.0031

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