GENERAL INFO

Title: 000135725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 4 O 3
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: -905.470704287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4558 -3.6698 -0.2424 5.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9611 -104.0591 -111.0435 -1.2808 -1.3496 -0.0672

JOB |

Energies

Energy Value Units
SCF Done: -905.470709117 Eh
Zero-point correction 0.186110 Eh
Thermal correction to Energy 0.201059 Eh
Thermal correction to Enthalpy 0.202004 Eh
Thermal correction to Gibbs Free Energy 0.141748 Eh
Sum of electronic and zero-point Energies -905.284599 Eh
Sum of electronic and thermal Energies -905.269650 Eh
Sum of electronic and thermal Enthalpies -905.268705 Eh
Sum of electronic and thermal Free Energies -905.328961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4518 3.6825 -0.0301 5.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8905 -103.9877 -110.9848 -0.8769 0.1745 0.0450

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