GENERAL INFO

Title: 000279260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O3
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: -604.718320260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3833 3.5427 0.0024 5.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9459 -59.5091 -70.0829 -6.3540 0.0064 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -604.718318052 Eh
Zero-point correction 0.126396 Eh
Thermal correction to Energy 0.136304 Eh
Thermal correction to Enthalpy 0.137248 Eh
Thermal correction to Gibbs Free Energy 0.090765 Eh
Sum of electronic and zero-point Energies -604.591922 Eh
Sum of electronic and thermal Energies -604.582014 Eh
Sum of electronic and thermal Enthalpies -604.581070 Eh
Sum of electronic and thermal Free Energies -604.627553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4241 3.4917 0.0024 5.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9507 -59.6516 -70.0829 -6.6488 0.0059 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License