GENERAL INFO

Title: 000146978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 2
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: -644.916144557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6818 0.6561 -0.0007 3.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1967 -74.2587 -82.0141 9.9116 0.0013 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -644.916142397 Eh
Zero-point correction 0.161166 Eh
Thermal correction to Energy 0.171582 Eh
Thermal correction to Enthalpy 0.172526 Eh
Thermal correction to Gibbs Free Energy 0.124925 Eh
Sum of electronic and zero-point Energies -644.754977 Eh
Sum of electronic and thermal Energies -644.744560 Eh
Sum of electronic and thermal Enthalpies -644.743616 Eh
Sum of electronic and thermal Free Energies -644.791218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6930 0.5901 0.0007 3.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3510 -73.8972 -82.0140 -9.6029 0.0009 0.0005

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