GENERAL INFO

Title: 000295902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O3
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: -621.901718539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5693 -1.6479 -0.0021 4.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0103 -73.3523 -67.2113 -7.3341 0.0412 0.0238

JOB |

Energies

Energy Value Units
SCF Done: -621.901713670 Eh
Zero-point correction 0.135065 Eh
Thermal correction to Energy 0.146048 Eh
Thermal correction to Enthalpy 0.146992 Eh
Thermal correction to Gibbs Free Energy 0.097108 Eh
Sum of electronic and zero-point Energies -621.766649 Eh
Sum of electronic and thermal Energies -621.755666 Eh
Sum of electronic and thermal Enthalpies -621.754721 Eh
Sum of electronic and thermal Free Energies -621.804606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5919 -1.5836 -0.0038 4.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6040 -73.6546 -67.2112 -7.0918 0.0153 0.0003

Report data Creative Commons License
This HTML file Creative Commons License