GENERAL INFO

Title: 000101222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80916
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: -494.967921905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7448 1.4326 0.1494 1.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6043 -52.0291 -69.5093 10.0469 2.2661 3.8701

JOB |

Energies

Energy Value Units
SCF Done: -494.967920670 Eh
Zero-point correction 0.169555 Eh
Thermal correction to Energy 0.178936 Eh
Thermal correction to Enthalpy 0.179880 Eh
Thermal correction to Gibbs Free Energy 0.135396 Eh
Sum of electronic and zero-point Energies -494.798366 Eh
Sum of electronic and thermal Energies -494.788984 Eh
Sum of electronic and thermal Enthalpies -494.788040 Eh
Sum of electronic and thermal Free Energies -494.832525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0612 1.6201 0.0214 1.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6528 -61.4797 -70.3112 8.8971 0.0619 -0.0046

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