GENERAL INFO

Title: 000152213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 4
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: -703.135287370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8818 -4.0966 0.7505 6.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3005 -80.0761 -82.4802 -3.0919 0.9439 -0.1722

JOB |

Energies

Energy Value Units
SCF Done: -703.135306663 Eh
Zero-point correction 0.170893 Eh
Thermal correction to Energy 0.183024 Eh
Thermal correction to Enthalpy 0.183968 Eh
Thermal correction to Gibbs Free Energy 0.132864 Eh
Sum of electronic and zero-point Energies -702.964413 Eh
Sum of electronic and thermal Energies -702.952283 Eh
Sum of electronic and thermal Enthalpies -702.951339 Eh
Sum of electronic and thermal Free Energies -703.002443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9861 3.9746 0.7202 6.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2789 -80.1021 -82.4300 -3.0577 -1.1559 0.3395

Report data Creative Commons License
This HTML file Creative Commons License