GENERAL INFO

Title: 000026279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17058
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: -646.140402801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5460 0.9804 0.0206 8.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3825 -70.4878 -83.7189 -6.8342 -0.4181 0.6271

JOB |

Energies

Energy Value Units
SCF Done: -646.140407153 Eh
Zero-point correction 0.183506 Eh
Thermal correction to Energy 0.196114 Eh
Thermal correction to Enthalpy 0.197058 Eh
Thermal correction to Gibbs Free Energy 0.144199 Eh
Sum of electronic and zero-point Energies -645.956901 Eh
Sum of electronic and thermal Energies -645.944293 Eh
Sum of electronic and thermal Enthalpies -645.943349 Eh
Sum of electronic and thermal Free Energies -645.996208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5456 -0.9836 -0.0061 8.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1025 -70.4773 -83.7482 -6.6887 -0.0134 0.0248

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