GENERAL INFO

Title: 000230371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO4
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: -663.781173315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0097 2.9404 -0.0541 7.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9032 -86.2845 -74.2454 9.6979 2.2039 1.6094

JOB |

Energies

Energy Value Units
SCF Done: -663.781149710 Eh
Zero-point correction 0.139938 Eh
Thermal correction to Energy 0.151788 Eh
Thermal correction to Enthalpy 0.152733 Eh
Thermal correction to Gibbs Free Energy 0.101068 Eh
Sum of electronic and zero-point Energies -663.641212 Eh
Sum of electronic and thermal Energies -663.629361 Eh
Sum of electronic and thermal Enthalpies -663.628417 Eh
Sum of electronic and thermal Free Energies -663.680082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8608 -3.2399 -0.4682 7.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9587 -85.1813 -74.6083 10.3147 -1.8922 -2.0420

Report data Creative Commons License
This HTML file Creative Commons License