GENERAL INFO

Title: 000242576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N5O2
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: -655.048770285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0541 -0.5438 0.0001 0.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8860 -95.1446 -74.9085 7.0325 0.0092 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -655.048769171 Eh
Zero-point correction 0.122462 Eh
Thermal correction to Energy 0.132907 Eh
Thermal correction to Enthalpy 0.133852 Eh
Thermal correction to Gibbs Free Energy 0.086404 Eh
Sum of electronic and zero-point Energies -654.926307 Eh
Sum of electronic and thermal Energies -654.915862 Eh
Sum of electronic and thermal Enthalpies -654.914918 Eh
Sum of electronic and thermal Free Energies -654.962365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0574 0.5434 0.0001 0.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8042 -95.2570 -74.9085 6.7094 -0.0092 -0.0081

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