GENERAL INFO

Title: 000083456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55378
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: -646.090749648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4950 1.3910 -1.5184 2.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9726 -68.4440 -84.7488 2.9335 -2.7050 -6.1746

JOB |

Energies

Energy Value Units
SCF Done: -646.090729251 Eh
Zero-point correction 0.182187 Eh
Thermal correction to Energy 0.194639 Eh
Thermal correction to Enthalpy 0.195583 Eh
Thermal correction to Gibbs Free Energy 0.144080 Eh
Sum of electronic and zero-point Energies -645.908542 Eh
Sum of electronic and thermal Energies -645.896090 Eh
Sum of electronic and thermal Enthalpies -645.895146 Eh
Sum of electronic and thermal Free Energies -645.946649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9813 -0.5701 1.4916 2.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3368 -71.7254 -85.0045 -3.6188 5.0518 -4.0618

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