GENERAL INFO

Title: 000266825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O5
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: -985.615403590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7344 -3.3375 0.7499 7.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7018 -125.1825 -110.0299 0.0613 6.9223 0.5830

JOB |

Energies

Energy Value Units
SCF Done: -985.615386972 Eh
Zero-point correction 0.211737 Eh
Thermal correction to Energy 0.228982 Eh
Thermal correction to Enthalpy 0.229926 Eh
Thermal correction to Gibbs Free Energy 0.164876 Eh
Sum of electronic and zero-point Energies -985.403650 Eh
Sum of electronic and thermal Energies -985.386405 Eh
Sum of electronic and thermal Enthalpies -985.385461 Eh
Sum of electronic and thermal Free Energies -985.450511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8380 -2.7493 -1.6521 7.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2152 -122.5063 -113.2056 -2.5520 6.2236 -5.7020

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