GENERAL INFO

Title: 000243389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N5O5
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: -1109.75090804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1057 1.6674 -0.1858 7.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8233 -145.0656 -124.6517 1.7911 -0.1165 2.4482

JOB |

Energies

Energy Value Units
SCF Done: -1109.75090783 Eh
Zero-point correction 0.188043 Eh
Thermal correction to Energy 0.205328 Eh
Thermal correction to Enthalpy 0.206273 Eh
Thermal correction to Gibbs Free Energy 0.141014 Eh
Sum of electronic and zero-point Energies -1109.562865 Eh
Sum of electronic and thermal Energies -1109.545579 Eh
Sum of electronic and thermal Enthalpies -1109.544635 Eh
Sum of electronic and thermal Free Energies -1109.609894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1231 -1.6013 -0.0039 7.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7661 -145.3949 -124.3638 1.6766 -0.0048 -0.2053

Report data Creative Commons License
This HTML file Creative Commons License