GENERAL INFO

Title: 000253406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158206
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: -654.992518910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0110 -0.9048 0.9028 12.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9595 -76.6195 -74.1931 15.4927 3.4750 1.1775

JOB |

Energies

Energy Value Units
SCF Done: -654.992500241 Eh
Zero-point correction 0.121088 Eh
Thermal correction to Energy 0.131354 Eh
Thermal correction to Enthalpy 0.132298 Eh
Thermal correction to Gibbs Free Energy 0.083587 Eh
Sum of electronic and zero-point Energies -654.871413 Eh
Sum of electronic and thermal Energies -654.861146 Eh
Sum of electronic and thermal Enthalpies -654.860202 Eh
Sum of electronic and thermal Free Energies -654.908913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0195 1.1827 -0.1740 12.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9859 -71.0338 -74.8204 15.6448 -0.4354 -0.0599

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