GENERAL INFO

Title: 000073100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 3
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: -566.733152721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7053 6.6968 0.0066 7.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0526 -59.6377 -65.8529 15.0007 0.0779 0.0631

JOB |

Energies

Energy Value Units
SCF Done: -566.733155054 Eh
Zero-point correction 0.120633 Eh
Thermal correction to Energy 0.129865 Eh
Thermal correction to Enthalpy 0.130809 Eh
Thermal correction to Gibbs Free Energy 0.085532 Eh
Sum of electronic and zero-point Energies -566.612522 Eh
Sum of electronic and thermal Energies -566.603291 Eh
Sum of electronic and thermal Enthalpies -566.602346 Eh
Sum of electronic and thermal Free Energies -566.647623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5832 -6.7629 0.0198 7.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7854 -60.7575 -65.8530 14.3403 -0.0812 -0.0418

Report data Creative Commons License
This HTML file Creative Commons License