GENERAL INFO

Title: 000065708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38331
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: -646.223455474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4500 -1.7108 1.3219 2.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5810 -78.6335 -81.0916 6.7758 -3.4861 -3.8661

JOB |

Energies

Energy Value Units
SCF Done: -646.223475582 Eh
Zero-point correction 0.185258 Eh
Thermal correction to Energy 0.197305 Eh
Thermal correction to Enthalpy 0.198249 Eh
Thermal correction to Gibbs Free Energy 0.144242 Eh
Sum of electronic and zero-point Energies -646.038218 Eh
Sum of electronic and thermal Energies -646.026171 Eh
Sum of electronic and thermal Enthalpies -646.025227 Eh
Sum of electronic and thermal Free Energies -646.079233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5332 -2.1356 0.1787 2.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7664 -76.5342 -83.8795 7.8297 0.5198 -0.7929

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