GENERAL INFO

Title: 000281510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO4
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: -587.738957363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7724 -2.1225 -0.3423 2.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2744 -70.4849 -62.6178 -0.7285 -1.3739 -0.9247

JOB |

Energies

Energy Value Units
SCF Done: -587.738956414 Eh
Zero-point correction 0.127859 Eh
Thermal correction to Energy 0.139427 Eh
Thermal correction to Enthalpy 0.140371 Eh
Thermal correction to Gibbs Free Energy 0.089326 Eh
Sum of electronic and zero-point Energies -587.611097 Eh
Sum of electronic and thermal Energies -587.599530 Eh
Sum of electronic and thermal Enthalpies -587.598586 Eh
Sum of electronic and thermal Free Energies -587.649631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8164 2.0797 -0.3736 2.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1757 -70.5814 -62.5513 -0.2448 1.7116 1.0261

Report data Creative Commons License
This HTML file Creative Commons License