GENERAL INFO

Title: 000193822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -571.024788541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3967 -0.6007 -0.6955 3.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1023 -72.9169 -68.6726 -12.1122 -6.6859 3.0693

JOB |

Energies

Energy Value Units
SCF Done: -571.024739715 Eh
Zero-point correction 0.180375 Eh
Thermal correction to Energy 0.191302 Eh
Thermal correction to Enthalpy 0.192246 Eh
Thermal correction to Gibbs Free Energy 0.141755 Eh
Sum of electronic and zero-point Energies -570.844364 Eh
Sum of electronic and thermal Energies -570.833438 Eh
Sum of electronic and thermal Enthalpies -570.832493 Eh
Sum of electronic and thermal Free Energies -570.882985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4188 0.8043 -0.2179 3.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9253 -66.4887 -73.5549 -11.7448 -3.6713 0.1313

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