GENERAL INFO

Title: 000198873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -607.194444158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9536 0.0115 0.0568 1.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2721 -53.5345 -69.9358 6.8539 -2.2708 1.2872

JOB |

Energies

Energy Value Units
SCF Done: -607.194443399 Eh
Zero-point correction 0.165350 Eh
Thermal correction to Energy 0.177077 Eh
Thermal correction to Enthalpy 0.178021 Eh
Thermal correction to Gibbs Free Energy 0.126929 Eh
Sum of electronic and zero-point Energies -607.029093 Eh
Sum of electronic and thermal Energies -607.017367 Eh
Sum of electronic and thermal Enthalpies -607.016422 Eh
Sum of electronic and thermal Free Energies -607.067515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2526 -0.1160 0.2226 2.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0613 -53.6533 -69.7536 6.9241 1.7740 -2.2960

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