GENERAL INFO

Title: 000239720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153733
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: -946.364387485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1432 -5.8975 -0.4097 8.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0992 -107.7092 -104.9261 -12.4333 13.6067 -2.2487

JOB |

Energies

Energy Value Units
SCF Done: -946.364381488 Eh
Zero-point correction 0.183690 Eh
Thermal correction to Energy 0.199335 Eh
Thermal correction to Enthalpy 0.200279 Eh
Thermal correction to Gibbs Free Energy 0.137768 Eh
Sum of electronic and zero-point Energies -946.180692 Eh
Sum of electronic and thermal Energies -946.165047 Eh
Sum of electronic and thermal Enthalpies -946.164103 Eh
Sum of electronic and thermal Free Energies -946.226614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6814 -5.1743 1.1288 8.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4659 -109.5880 -105.1577 17.2105 11.1956 1.8291

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