GENERAL INFO

Title: 000059832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -646.217039976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5814 -0.5847 -1.4270 4.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7975 -94.4646 -82.6033 -2.4987 5.0568 -1.4449

JOB |

Energies

Energy Value Units
SCF Done: -646.217032697 Eh
Zero-point correction 0.186634 Eh
Thermal correction to Energy 0.198087 Eh
Thermal correction to Enthalpy 0.199031 Eh
Thermal correction to Gibbs Free Energy 0.148812 Eh
Sum of electronic and zero-point Energies -646.030399 Eh
Sum of electronic and thermal Energies -646.018946 Eh
Sum of electronic and thermal Enthalpies -646.018001 Eh
Sum of electronic and thermal Free Energies -646.068221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6302 -0.6082 1.2483 4.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6619 -94.4521 -82.0861 2.5224 4.7827 1.4854

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