GENERAL INFO

Title: 000241366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146593
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: -836.737083996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4183 -1.8050 5.4118 7.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5220 -109.4008 -97.7681 4.5768 0.4613 -6.5304

JOB |

Energies

Energy Value Units
SCF Done: -836.737062099 Eh
Zero-point correction 0.228757 Eh
Thermal correction to Energy 0.244161 Eh
Thermal correction to Enthalpy 0.245106 Eh
Thermal correction to Gibbs Free Energy 0.184777 Eh
Sum of electronic and zero-point Energies -836.508305 Eh
Sum of electronic and thermal Energies -836.492901 Eh
Sum of electronic and thermal Enthalpies -836.491956 Eh
Sum of electronic and thermal Free Energies -836.552285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3249 5.7760 0.0299 7.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4959 -94.1078 -112.3508 -1.3124 -3.1108 2.4494

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