GENERAL INFO

Title: 000181140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106341
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: -607.872634829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3490 1.9325 0.0003 1.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1591 -76.8759 -86.2089 15.8675 0.0008 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -607.872637026 Eh
Zero-point correction 0.165244 Eh
Thermal correction to Energy 0.175357 Eh
Thermal correction to Enthalpy 0.176301 Eh
Thermal correction to Gibbs Free Energy 0.129499 Eh
Sum of electronic and zero-point Energies -607.707393 Eh
Sum of electronic and thermal Energies -607.697280 Eh
Sum of electronic and thermal Enthalpies -607.696336 Eh
Sum of electronic and thermal Free Energies -607.743138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3736 1.9279 0.0003 1.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7680 -77.3725 -86.2089 15.6871 0.0008 -0.0011

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