GENERAL INFO

Title: 000283160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4O
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: -717.286369683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0621 -3.5262 0.0008 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3570 -83.4214 -95.8597 -10.0900 0.0016 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -717.286373638 Eh
Zero-point correction 0.175799 Eh
Thermal correction to Energy 0.187679 Eh
Thermal correction to Enthalpy 0.188624 Eh
Thermal correction to Gibbs Free Energy 0.137080 Eh
Sum of electronic and zero-point Energies -717.110574 Eh
Sum of electronic and thermal Energies -717.098694 Eh
Sum of electronic and thermal Enthalpies -717.097750 Eh
Sum of electronic and thermal Free Energies -717.149293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0069 3.5579 0.0008 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9244 -83.9018 -95.8597 -9.9476 -0.0011 0.0007

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