GENERAL INFO

Title: 000092022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -776.976221617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8814 -1.0561 -2.1531 6.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8025 -96.7678 -85.7682 2.3829 6.8342 7.2017

JOB |

Energies

Energy Value Units
SCF Done: -776.976222750 Eh
Zero-point correction 0.149574 Eh
Thermal correction to Energy 0.162924 Eh
Thermal correction to Enthalpy 0.163868 Eh
Thermal correction to Gibbs Free Energy 0.107841 Eh
Sum of electronic and zero-point Energies -776.826649 Eh
Sum of electronic and thermal Energies -776.813299 Eh
Sum of electronic and thermal Enthalpies -776.812355 Eh
Sum of electronic and thermal Free Energies -776.868382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7524 -0.9992 2.5011 6.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2403 -98.2351 -85.3998 -1.8434 7.2444 -5.5735

Report data Creative Commons License
This HTML file Creative Commons License