GENERAL INFO

Title: 000258387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O
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: -532.969241515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7213 -3.7821 0.0838 6.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8977 -73.9647 -74.2183 7.1561 -0.3517 0.0990

JOB |

Energies

Energy Value Units
SCF Done: -532.969243905 Eh
Zero-point correction 0.173691 Eh
Thermal correction to Energy 0.184854 Eh
Thermal correction to Enthalpy 0.185798 Eh
Thermal correction to Gibbs Free Energy 0.136051 Eh
Sum of electronic and zero-point Energies -532.795553 Eh
Sum of electronic and thermal Energies -532.784390 Eh
Sum of electronic and thermal Enthalpies -532.783446 Eh
Sum of electronic and thermal Free Energies -532.833193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7023 -3.8116 0.0004 6.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3566 -74.0876 -74.2139 -7.6232 -0.0054 -0.0050

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