GENERAL INFO

Title: 000140953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 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: -981.746988884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8376 -0.1722 -2.2277 10.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6173 -103.9891 -117.5496 -4.9425 -12.8142 -4.0675

JOB |

Energies

Energy Value Units
SCF Done: -981.746958733 Eh
Zero-point correction 0.209619 Eh
Thermal correction to Energy 0.227173 Eh
Thermal correction to Enthalpy 0.228117 Eh
Thermal correction to Gibbs Free Energy 0.161756 Eh
Sum of electronic and zero-point Energies -981.537340 Eh
Sum of electronic and thermal Energies -981.519786 Eh
Sum of electronic and thermal Enthalpies -981.518842 Eh
Sum of electronic and thermal Free Energies -981.585203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8737 0.5790 -1.9847 10.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3438 -102.9330 -119.3904 -1.8763 -13.1747 -0.3460

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