GENERAL INFO

Title: 000287397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O
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: -607.837491438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1293 -0.0001 0.0001 3.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0059 -81.4036 -80.3935 0.0001 -0.0021 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -607.837491438 Eh
Zero-point correction 0.157856 Eh
Thermal correction to Energy 0.171526 Eh
Thermal correction to Enthalpy 0.172470 Eh
Thermal correction to Gibbs Free Energy 0.116997 Eh
Sum of electronic and zero-point Energies -607.679636 Eh
Sum of electronic and thermal Energies -607.665966 Eh
Sum of electronic and thermal Enthalpies -607.665022 Eh
Sum of electronic and thermal Free Energies -607.720494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1293 -0.0001 0.0001 3.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8696 -81.4036 -80.3935 -0.0001 -0.0022 -0.0009

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