GENERAL INFO

Title: 000135793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -604.781719198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9171 -4.4910 -0.0003 4.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2364 -61.1035 -69.7754 5.8084 -0.0004 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -604.781719452 Eh
Zero-point correction 0.125860 Eh
Thermal correction to Energy 0.136242 Eh
Thermal correction to Enthalpy 0.137187 Eh
Thermal correction to Gibbs Free Energy 0.089220 Eh
Sum of electronic and zero-point Energies -604.655860 Eh
Sum of electronic and thermal Energies -604.645477 Eh
Sum of electronic and thermal Enthalpies -604.644533 Eh
Sum of electronic and thermal Free Energies -604.692500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8562 -4.5165 0.0003 4.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9857 -61.2039 -69.7753 -6.3384 -0.0005 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License