GENERAL INFO

Title: 000253355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158260
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: -756.479820602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3612 2.0492 0.2439 2.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9114 -95.2380 -100.5484 9.5014 3.1425 -2.4053

JOB |

Energies

Energy Value Units
SCF Done: -756.479824371 Eh
Zero-point correction 0.201031 Eh
Thermal correction to Energy 0.215123 Eh
Thermal correction to Enthalpy 0.216067 Eh
Thermal correction to Gibbs Free Energy 0.157661 Eh
Sum of electronic and zero-point Energies -756.278793 Eh
Sum of electronic and thermal Energies -756.264701 Eh
Sum of electronic and thermal Enthalpies -756.263757 Eh
Sum of electronic and thermal Free Energies -756.322163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3504 -2.0400 -0.3236 2.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7782 -95.1367 -100.7852 -9.4422 -3.6129 -2.3086

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