GENERAL INFO

Title: 000015883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 5
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: -738.936365013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0385 7.4945 0.3456 7.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3005 -88.3485 -82.1684 1.2799 -0.9426 -0.9888

JOB |

Energies

Energy Value Units
SCF Done: -738.936338508 Eh
Zero-point correction 0.144478 Eh
Thermal correction to Energy 0.157166 Eh
Thermal correction to Enthalpy 0.158110 Eh
Thermal correction to Gibbs Free Energy 0.102837 Eh
Sum of electronic and zero-point Energies -738.791861 Eh
Sum of electronic and thermal Energies -738.779173 Eh
Sum of electronic and thermal Enthalpies -738.778229 Eh
Sum of electronic and thermal Free Energies -738.833501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1598 -7.4112 0.1185 7.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7651 -87.1141 -82.1318 -3.6059 1.2676 1.3464

Report data Creative Commons License
This HTML file Creative Commons License