GENERAL INFO

Title: 000230976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3NO5
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: -736.576269375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5010 2.8156 -0.0013 3.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9943 -82.1498 -75.6344 1.4509 -0.0022 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -736.576272946 Eh
Zero-point correction 0.100820 Eh
Thermal correction to Energy 0.111444 Eh
Thermal correction to Enthalpy 0.112388 Eh
Thermal correction to Gibbs Free Energy 0.063482 Eh
Sum of electronic and zero-point Energies -736.475453 Eh
Sum of electronic and thermal Energies -736.464829 Eh
Sum of electronic and thermal Enthalpies -736.463885 Eh
Sum of electronic and thermal Free Energies -736.512791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5190 -2.8060 0.0013 3.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0698 -82.1057 -75.6345 -1.5643 0.0025 0.0015

Report data Creative Commons License
This HTML file Creative Commons License