GENERAL INFO

Title: 000202149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121376
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: -646.125924111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2532 -2.1140 1.4827 8.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9623 -76.1597 -82.6809 -0.3051 3.2121 4.4284

JOB |

Energies

Energy Value Units
SCF Done: -646.125925481 Eh
Zero-point correction 0.181291 Eh
Thermal correction to Energy 0.194156 Eh
Thermal correction to Enthalpy 0.195101 Eh
Thermal correction to Gibbs Free Energy 0.141079 Eh
Sum of electronic and zero-point Energies -645.944634 Eh
Sum of electronic and thermal Energies -645.931769 Eh
Sum of electronic and thermal Enthalpies -645.930825 Eh
Sum of electronic and thermal Free Energies -645.984846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2754 2.0745 1.4137 8.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2237 -76.5974 -82.4329 -0.9448 -2.8189 -4.5032

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