GENERAL INFO

Title: 000239721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O5
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: -946.373913616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1093 5.9078 -0.1653 7.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3059 -115.5618 -105.2929 9.2452 -7.3682 -0.2819

JOB |

Energies

Energy Value Units
SCF Done: -946.373972195 Eh
Zero-point correction 0.184078 Eh
Thermal correction to Energy 0.199596 Eh
Thermal correction to Enthalpy 0.200540 Eh
Thermal correction to Gibbs Free Energy 0.138549 Eh
Sum of electronic and zero-point Energies -946.189894 Eh
Sum of electronic and thermal Energies -946.174376 Eh
Sum of electronic and thermal Enthalpies -946.173432 Eh
Sum of electronic and thermal Free Energies -946.235423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9088 -5.9658 0.9740 7.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4023 -114.2541 -105.8545 -7.3496 9.2814 1.2086

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