GENERAL INFO

Title: 000236011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O5
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: -947.687276577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2194 2.8547 -0.6739 3.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4814 -103.5645 -108.4431 -3.1220 1.5250 -0.7115

JOB |

Energies

Energy Value Units
SCF Done: -947.687278909 Eh
Zero-point correction 0.208022 Eh
Thermal correction to Energy 0.224708 Eh
Thermal correction to Enthalpy 0.225652 Eh
Thermal correction to Gibbs Free Energy 0.161155 Eh
Sum of electronic and zero-point Energies -947.479257 Eh
Sum of electronic and thermal Energies -947.462571 Eh
Sum of electronic and thermal Enthalpies -947.461627 Eh
Sum of electronic and thermal Free Energies -947.526124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1243 3.0019 -0.0661 3.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5688 -103.3897 -108.4765 4.4014 -0.0019 -0.4409

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