GENERAL INFO

Title: 000256200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O
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: -756.519691295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0244 3.5305 -0.9843 13.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6746 -90.8958 -97.7326 7.0896 -0.4343 3.0045

JOB |

Energies

Energy Value Units
SCF Done: -756.519689789 Eh
Zero-point correction 0.201720 Eh
Thermal correction to Energy 0.214743 Eh
Thermal correction to Enthalpy 0.215687 Eh
Thermal correction to Gibbs Free Energy 0.161052 Eh
Sum of electronic and zero-point Energies -756.317970 Eh
Sum of electronic and thermal Energies -756.304947 Eh
Sum of electronic and thermal Enthalpies -756.304003 Eh
Sum of electronic and thermal Free Energies -756.358638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0553 3.4799 -0.7199 13.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3884 -91.5380 -97.1499 7.3273 0.1819 3.5352

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