GENERAL INFO

Title: 000095832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 O 1
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: -756.514336323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1874 3.0613 3.2462 12.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8936 -93.2293 -91.9797 -4.2994 -10.0612 -0.8719

JOB |

Energies

Energy Value Units
SCF Done: -756.514309907 Eh
Zero-point correction 0.203463 Eh
Thermal correction to Energy 0.216710 Eh
Thermal correction to Enthalpy 0.217654 Eh
Thermal correction to Gibbs Free Energy 0.161695 Eh
Sum of electronic and zero-point Energies -756.310847 Eh
Sum of electronic and thermal Energies -756.297600 Eh
Sum of electronic and thermal Enthalpies -756.296656 Eh
Sum of electronic and thermal Free Energies -756.352615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6149 0.9402 -2.9014 12.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6644 -93.4619 -91.3861 -8.4034 6.0465 -0.2058

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