GENERAL INFO

Title: 000093043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59574
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: -646.238854830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1775 -0.2605 2.1967 3.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9078 -85.0646 -79.9314 8.1656 -0.4938 -2.4771

JOB |

Energies

Energy Value Units
SCF Done: -646.238829248 Eh
Zero-point correction 0.185253 Eh
Thermal correction to Energy 0.197277 Eh
Thermal correction to Enthalpy 0.198221 Eh
Thermal correction to Gibbs Free Energy 0.146310 Eh
Sum of electronic and zero-point Energies -646.053576 Eh
Sum of electronic and thermal Energies -646.041553 Eh
Sum of electronic and thermal Enthalpies -646.040609 Eh
Sum of electronic and thermal Free Energies -646.092519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3162 -0.0886 2.0646 3.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4399 -86.1971 -78.7607 8.0591 1.4952 1.5680

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