GENERAL INFO

Title: 000100609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 2 O 1
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: -607.907211902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6401 1.3040 0.0006 4.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3786 -68.8290 -83.2179 3.4164 -0.0022 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -607.907210048 Eh
Zero-point correction 0.165678 Eh
Thermal correction to Energy 0.175633 Eh
Thermal correction to Enthalpy 0.176577 Eh
Thermal correction to Gibbs Free Energy 0.130098 Eh
Sum of electronic and zero-point Energies -607.741532 Eh
Sum of electronic and thermal Energies -607.731577 Eh
Sum of electronic and thermal Enthalpies -607.730633 Eh
Sum of electronic and thermal Free Energies -607.777112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6449 1.2869 0.0006 4.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9162 -68.8559 -83.2178 3.5680 -0.0025 0.0005

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