GENERAL INFO

Title: 000267488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O4
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: -910.616275565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8387 -3.1841 -0.1457 4.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2161 -104.2172 -113.1218 -22.6765 -1.0852 0.6598

JOB |

Energies

Energy Value Units
SCF Done: -910.616278973 Eh
Zero-point correction 0.208427 Eh
Thermal correction to Energy 0.224813 Eh
Thermal correction to Enthalpy 0.225757 Eh
Thermal correction to Gibbs Free Energy 0.161686 Eh
Sum of electronic and zero-point Energies -910.407852 Eh
Sum of electronic and thermal Energies -910.391466 Eh
Sum of electronic and thermal Enthalpies -910.390522 Eh
Sum of electronic and thermal Free Energies -910.454593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7536 3.2612 0.0001 4.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2215 -103.3493 -113.1619 23.0783 -0.0921 0.0552

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