GENERAL INFO

Title: 000278349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O4
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: -872.532478082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1865 -2.1216 -0.6935 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3953 -107.1065 -109.0880 7.9316 -5.5717 3.8084

JOB |

Energies

Energy Value Units
SCF Done: -872.532471656 Eh
Zero-point correction 0.203431 Eh
Thermal correction to Energy 0.219305 Eh
Thermal correction to Enthalpy 0.220249 Eh
Thermal correction to Gibbs Free Energy 0.157952 Eh
Sum of electronic and zero-point Energies -872.329041 Eh
Sum of electronic and thermal Energies -872.313167 Eh
Sum of electronic and thermal Enthalpies -872.312223 Eh
Sum of electronic and thermal Free Energies -872.374519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2008 -2.1069 -0.7332 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8274 -107.1536 -108.7482 8.9163 -5.9302 3.6945

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