GENERAL INFO

Title: 000255248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156678
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: -756.514036662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7414 4.1282 0.5339 5.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0897 -96.3806 -98.9996 -5.1449 -4.8525 2.2566

JOB |

Energies

Energy Value Units
SCF Done: -756.514060249 Eh
Zero-point correction 0.203428 Eh
Thermal correction to Energy 0.216503 Eh
Thermal correction to Enthalpy 0.217447 Eh
Thermal correction to Gibbs Free Energy 0.162309 Eh
Sum of electronic and zero-point Energies -756.310632 Eh
Sum of electronic and thermal Energies -756.297557 Eh
Sum of electronic and thermal Enthalpies -756.296613 Eh
Sum of electronic and thermal Free Energies -756.351751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7277 3.7416 -1.8514 5.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0452 -95.1481 -99.6276 -7.0617 -2.0951 0.3719

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