GENERAL INFO

Title: 000254499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O3
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: -835.372210254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5921 -2.1861 -2.2390 9.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7345 -106.2952 -97.6803 2.4435 2.4315 2.7386

JOB |

Energies

Energy Value Units
SCF Done: -835.372221028 Eh
Zero-point correction 0.205035 Eh
Thermal correction to Energy 0.219625 Eh
Thermal correction to Enthalpy 0.220569 Eh
Thermal correction to Gibbs Free Energy 0.161584 Eh
Sum of electronic and zero-point Energies -835.167186 Eh
Sum of electronic and thermal Energies -835.152596 Eh
Sum of electronic and thermal Enthalpies -835.151652 Eh
Sum of electronic and thermal Free Energies -835.210637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5666 3.1608 -0.4822 9.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7121 -97.6201 -106.3048 -3.2746 0.9363 2.8831

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