GENERAL INFO

Title: 000234466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138165
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: -756.474054160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6649 -3.9069 2.4201 4.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6326 -97.1094 -93.7409 -4.0399 1.5106 3.0450

JOB |

Energies

Energy Value Units
SCF Done: -756.474047072 Eh
Zero-point correction 0.200668 Eh
Thermal correction to Energy 0.214039 Eh
Thermal correction to Enthalpy 0.214983 Eh
Thermal correction to Gibbs Free Energy 0.158553 Eh
Sum of electronic and zero-point Energies -756.273379 Eh
Sum of electronic and thermal Energies -756.260008 Eh
Sum of electronic and thermal Enthalpies -756.259064 Eh
Sum of electronic and thermal Free Energies -756.315494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6888 -4.5923 -0.0019 4.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7011 -98.7595 -91.9311 4.0701 -0.1003 0.3829

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