GENERAL INFO

Title: 000247971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O3
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: -660.069387283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1306 2.0483 1.2215 3.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3526 -70.8710 -73.6476 5.5203 5.6393 1.2901

JOB |

Energies

Energy Value Units
SCF Done: -660.069419794 Eh
Zero-point correction 0.143217 Eh
Thermal correction to Energy 0.154825 Eh
Thermal correction to Enthalpy 0.155770 Eh
Thermal correction to Gibbs Free Energy 0.105052 Eh
Sum of electronic and zero-point Energies -659.926202 Eh
Sum of electronic and thermal Energies -659.914594 Eh
Sum of electronic and thermal Enthalpies -659.913650 Eh
Sum of electronic and thermal Free Energies -659.964368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1275 -2.1343 -1.0726 3.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0438 -71.1351 -73.6681 -8.0461 0.2252 1.1981

Report data Creative Commons License
This HTML file Creative Commons License