GENERAL INFO

Title: 000154604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -647.169331510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2613 0.0536 0.2999 2.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6393 -77.5379 -89.6913 -1.5193 -5.1004 0.4509

JOB |

Energies

Energy Value Units
SCF Done: -647.169357447 Eh
Zero-point correction 0.193714 Eh
Thermal correction to Energy 0.205446 Eh
Thermal correction to Enthalpy 0.206390 Eh
Thermal correction to Gibbs Free Energy 0.155328 Eh
Sum of electronic and zero-point Energies -646.975644 Eh
Sum of electronic and thermal Energies -646.963911 Eh
Sum of electronic and thermal Enthalpies -646.962967 Eh
Sum of electronic and thermal Free Energies -647.014029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2609 -0.1102 -0.2852 2.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0766 -77.6061 -89.6509 1.9989 5.0201 -0.0595

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