GENERAL INFO

Title: 000219806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128604
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: -835.407677306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8628 1.4432 -2.5868 9.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5409 -103.5525 -92.6051 -0.3735 2.8194 -8.1209

JOB |

Energies

Energy Value Units
SCF Done: -835.407652555 Eh
Zero-point correction 0.203819 Eh
Thermal correction to Energy 0.218858 Eh
Thermal correction to Enthalpy 0.219802 Eh
Thermal correction to Gibbs Free Energy 0.159723 Eh
Sum of electronic and zero-point Energies -835.203834 Eh
Sum of electronic and thermal Energies -835.188795 Eh
Sum of electronic and thermal Enthalpies -835.187851 Eh
Sum of electronic and thermal Free Energies -835.247929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9314 2.7481 0.0027 9.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6494 -88.5125 -107.8636 3.3873 0.2168 0.1318

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