GENERAL INFO

Title: 000013880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 1
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: -494.958388952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4966 4.2307 -0.2371 4.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2515 -58.3227 -70.0658 8.6687 -0.5722 -0.5101

JOB |

Energies

Energy Value Units
SCF Done: -494.958391158 Eh
Zero-point correction 0.169348 Eh
Thermal correction to Energy 0.179887 Eh
Thermal correction to Enthalpy 0.180831 Eh
Thermal correction to Gibbs Free Energy 0.132592 Eh
Sum of electronic and zero-point Energies -494.789044 Eh
Sum of electronic and thermal Energies -494.778504 Eh
Sum of electronic and thermal Enthalpies -494.777560 Eh
Sum of electronic and thermal Free Energies -494.825799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5648 -4.2123 0.0507 4.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4841 -58.7151 -70.0888 -7.8529 0.1291 0.0083

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