GENERAL INFO

Title: 000096188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -532.077504273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8191 0.7871 -0.6781 5.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4992 -78.9607 -65.6202 1.8770 0.5899 -2.0244

JOB |

Energies

Energy Value Units
SCF Done: -532.077492865 Eh
Zero-point correction 0.168196 Eh
Thermal correction to Energy 0.178866 Eh
Thermal correction to Enthalpy 0.179811 Eh
Thermal correction to Gibbs Free Energy 0.130995 Eh
Sum of electronic and zero-point Energies -531.909297 Eh
Sum of electronic and thermal Energies -531.898626 Eh
Sum of electronic and thermal Enthalpies -531.897682 Eh
Sum of electronic and thermal Free Energies -531.946498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8451 0.3942 0.7885 5.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0726 -79.0469 -65.3065 -2.6350 0.2408 -0.2342

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