GENERAL INFO

Title: 000234641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O6
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: -1136.88976696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5494 -1.8106 0.9069 2.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2009 -122.8450 -128.7066 3.0950 -6.2852 -6.7917

JOB |

Energies

Energy Value Units
SCF Done: -1136.88974010 Eh
Zero-point correction 0.227163 Eh
Thermal correction to Energy 0.246739 Eh
Thermal correction to Enthalpy 0.247683 Eh
Thermal correction to Gibbs Free Energy 0.175439 Eh
Sum of electronic and zero-point Energies -1136.662577 Eh
Sum of electronic and thermal Energies -1136.643001 Eh
Sum of electronic and thermal Enthalpies -1136.642057 Eh
Sum of electronic and thermal Free Energies -1136.714301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 1.8245 -0.8506 2.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9924 -120.0181 -131.6705 8.5133 -0.2011 -4.3306

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