GENERAL INFO

Title: 000252200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154473
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: -756.492074867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6924 -3.0440 2.8155 6.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3503 -104.8337 -98.5747 -18.6551 10.4747 9.7835

JOB |

Energies

Energy Value Units
SCF Done: -756.492077067 Eh
Zero-point correction 0.202910 Eh
Thermal correction to Energy 0.216255 Eh
Thermal correction to Enthalpy 0.217199 Eh
Thermal correction to Gibbs Free Energy 0.160822 Eh
Sum of electronic and zero-point Energies -756.289168 Eh
Sum of electronic and thermal Energies -756.275822 Eh
Sum of electronic and thermal Enthalpies -756.274878 Eh
Sum of electronic and thermal Free Energies -756.331255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5013 -4.3109 -0.6052 6.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0739 -114.1019 -91.6327 20.2886 -0.6473 -0.5086

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