GENERAL INFO

Title: 000070335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47185
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: -571.027836164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5394 -5.4828 1.4442 5.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6864 -77.4056 -79.9741 -7.5533 1.3585 0.5283

JOB |

Energies

Energy Value Units
SCF Done: -571.027821595 Eh
Zero-point correction 0.179961 Eh
Thermal correction to Energy 0.191230 Eh
Thermal correction to Enthalpy 0.192174 Eh
Thermal correction to Gibbs Free Energy 0.142249 Eh
Sum of electronic and zero-point Energies -570.847860 Eh
Sum of electronic and thermal Energies -570.836592 Eh
Sum of electronic and thermal Enthalpies -570.835648 Eh
Sum of electronic and thermal Free Energies -570.885572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6884 -5.4813 1.2727 5.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5642 -77.9690 -79.9057 -6.5984 1.0537 0.5804

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