GENERAL INFO

Title: 000088860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56191
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: -646.140220235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6360 2.7027 0.2052 9.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4155 -72.0497 -83.7417 -1.2916 -0.1885 0.4951

JOB |

Energies

Energy Value Units
SCF Done: -646.140222764 Eh
Zero-point correction 0.183544 Eh
Thermal correction to Energy 0.196137 Eh
Thermal correction to Enthalpy 0.197081 Eh
Thermal correction to Gibbs Free Energy 0.144308 Eh
Sum of electronic and zero-point Energies -645.956678 Eh
Sum of electronic and thermal Energies -645.944086 Eh
Sum of electronic and thermal Enthalpies -645.943141 Eh
Sum of electronic and thermal Free Energies -645.995914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6237 -2.7492 0.0062 9.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1152 -71.8315 -83.7607 1.1681 0.0286 -0.0164

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