GENERAL INFO

Title: 000237481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O5
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: -1023.81136723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0843 0.3974 1.2134 1.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4456 -133.9504 -111.9510 15.4092 2.1541 -5.1603

JOB |

Energies

Energy Value Units
SCF Done: -1023.81135998 Eh
Zero-point correction 0.219330 Eh
Thermal correction to Energy 0.236867 Eh
Thermal correction to Enthalpy 0.237811 Eh
Thermal correction to Gibbs Free Energy 0.171463 Eh
Sum of electronic and zero-point Energies -1023.592030 Eh
Sum of electronic and thermal Energies -1023.574493 Eh
Sum of electronic and thermal Enthalpies -1023.573549 Eh
Sum of electronic and thermal Free Energies -1023.639897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1454 -1.1710 -0.3510 1.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4910 -124.5569 -122.0411 -11.0615 8.7436 12.5710

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