GENERAL INFO

Title: 000299756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N5O
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: -886.510439933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6274 -3.6852 -1.1572 6.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9026 -119.4432 -121.5804 -2.7206 2.7675 1.3912

JOB |

Energies

Energy Value Units
SCF Done: -886.510481025 Eh
Zero-point correction 0.198254 Eh
Thermal correction to Energy 0.216804 Eh
Thermal correction to Enthalpy 0.217748 Eh
Thermal correction to Gibbs Free Energy 0.151322 Eh
Sum of electronic and zero-point Energies -886.312227 Eh
Sum of electronic and thermal Energies -886.293677 Eh
Sum of electronic and thermal Enthalpies -886.292733 Eh
Sum of electronic and thermal Free Energies -886.359159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5202 -3.9642 -2.8686 6.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4423 -120.0130 -123.1297 0.2310 4.8345 -0.2142

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