GENERAL INFO

Title: 000236395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136426
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: -756.535068215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1490 4.2273 -1.6345 4.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2139 -108.7622 -96.0158 -2.4607 6.6369 9.8387

JOB |

Energies

Energy Value Units
SCF Done: -756.535060516 Eh
Zero-point correction 0.204558 Eh
Thermal correction to Energy 0.217563 Eh
Thermal correction to Enthalpy 0.218507 Eh
Thermal correction to Gibbs Free Energy 0.163337 Eh
Sum of electronic and zero-point Energies -756.330502 Eh
Sum of electronic and thermal Energies -756.317498 Eh
Sum of electronic and thermal Enthalpies -756.316553 Eh
Sum of electronic and thermal Free Energies -756.371723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2635 4.2344 -1.6015 4.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3531 -108.7270 -95.8291 -3.2980 6.8337 9.4895

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