GENERAL INFO

Title: 000268305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O3
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: -836.630114289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1562 -2.6917 0.7223 5.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8102 -109.4716 -106.4419 13.2461 5.4382 -1.1794

JOB |

Energies

Energy Value Units
SCF Done: -836.630129531 Eh
Zero-point correction 0.226893 Eh
Thermal correction to Energy 0.242733 Eh
Thermal correction to Enthalpy 0.243677 Eh
Thermal correction to Gibbs Free Energy 0.182967 Eh
Sum of electronic and zero-point Energies -836.403237 Eh
Sum of electronic and thermal Energies -836.387397 Eh
Sum of electronic and thermal Enthalpies -836.386453 Eh
Sum of electronic and thermal Free Energies -836.447163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2157 2.2704 1.4105 5.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2383 -111.0558 -106.4623 14.1387 -2.9023 0.4279

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