GENERAL INFO

Title: 000294530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O2
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: -584.904753317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8875 -10.2163 -0.1145 11.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0350 -69.0643 -70.5168 8.4328 -1.2960 1.5576

JOB |

Energies

Energy Value Units
SCF Done: -584.904758067 Eh
Zero-point correction 0.139450 Eh
Thermal correction to Energy 0.149713 Eh
Thermal correction to Enthalpy 0.150657 Eh
Thermal correction to Gibbs Free Energy 0.103813 Eh
Sum of electronic and zero-point Energies -584.765308 Eh
Sum of electronic and thermal Energies -584.755045 Eh
Sum of electronic and thermal Enthalpies -584.754101 Eh
Sum of electronic and thermal Free Energies -584.800945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1436 -10.0648 0.0786 11.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8662 -69.6293 -70.5261 -9.1752 -1.2961 -1.2757

Report data Creative Commons License
This HTML file Creative Commons License