GENERAL INFO

Title: 000294230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O4
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: -1003.90910421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7200 5.0196 0.0009 5.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5595 -111.4262 -123.9124 -11.3903 -0.0048 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1003.90910378 Eh
Zero-point correction 0.229858 Eh
Thermal correction to Energy 0.247136 Eh
Thermal correction to Enthalpy 0.248081 Eh
Thermal correction to Gibbs Free Energy 0.180559 Eh
Sum of electronic and zero-point Energies -1003.679246 Eh
Sum of electronic and thermal Energies -1003.661967 Eh
Sum of electronic and thermal Enthalpies -1003.661023 Eh
Sum of electronic and thermal Free Energies -1003.728545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7609 4.9972 0.0009 5.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9701 -111.2039 -123.9122 -11.5016 -0.0049 0.0005

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