GENERAL INFO

Title: 000006807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -699.724141032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0979 -4.0108 -0.0532 7.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0506 -73.9764 -73.7410 -5.1309 0.1235 0.1336

JOB |

Energies

Energy Value Units
SCF Done: -699.724147124 Eh
Zero-point correction 0.117319 Eh
Thermal correction to Energy 0.127112 Eh
Thermal correction to Enthalpy 0.128056 Eh
Thermal correction to Gibbs Free Energy 0.081707 Eh
Sum of electronic and zero-point Energies -699.606828 Eh
Sum of electronic and thermal Energies -699.597035 Eh
Sum of electronic and thermal Enthalpies -699.596091 Eh
Sum of electronic and thermal Free Energies -699.642440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0667 4.0580 0.0191 7.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2138 -73.7063 -73.7321 4.9538 0.0928 0.1979

Report data Creative Commons License
This HTML file Creative Commons License