GENERAL INFO

Title: 000140210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -532.096698380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1049 0.2896 -0.1338 0.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1038 -50.0096 -68.8761 -3.7209 0.3422 1.5689

JOB |

Energies

Energy Value Units
SCF Done: -532.096700415 Eh
Zero-point correction 0.160924 Eh
Thermal correction to Energy 0.172371 Eh
Thermal correction to Enthalpy 0.173315 Eh
Thermal correction to Gibbs Free Energy 0.121711 Eh
Sum of electronic and zero-point Energies -531.935776 Eh
Sum of electronic and thermal Energies -531.924329 Eh
Sum of electronic and thermal Enthalpies -531.923385 Eh
Sum of electronic and thermal Free Energies -531.974989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4111 -0.3416 0.0021 0.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1527 -49.9165 -68.8841 -3.9646 0.1449 -1.6120

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