GENERAL INFO

Title: 000044169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 4
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: -910.638112329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7495 -0.8354 2.1007 2.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1559 -116.7179 -112.1772 27.5553 4.6841 -0.8836

JOB |

Energies

Energy Value Units
SCF Done: -910.638112478 Eh
Zero-point correction 0.210361 Eh
Thermal correction to Energy 0.226235 Eh
Thermal correction to Enthalpy 0.227179 Eh
Thermal correction to Gibbs Free Energy 0.165058 Eh
Sum of electronic and zero-point Energies -910.427751 Eh
Sum of electronic and thermal Energies -910.411877 Eh
Sum of electronic and thermal Enthalpies -910.410933 Eh
Sum of electronic and thermal Free Energies -910.473055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7505 0.8184 2.1065 2.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0413 -116.7448 -112.1613 27.6106 -4.5607 0.7963

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