GENERAL INFO

Title: 000231599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O
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: -571.033590355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4771 -2.5335 2.2183 4.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0121 -79.9634 -82.2522 -2.9540 9.6086 -6.6031

JOB |

Energies

Energy Value Units
SCF Done: -571.033566874 Eh
Zero-point correction 0.179052 Eh
Thermal correction to Energy 0.191209 Eh
Thermal correction to Enthalpy 0.192153 Eh
Thermal correction to Gibbs Free Energy 0.136452 Eh
Sum of electronic and zero-point Energies -570.854515 Eh
Sum of electronic and thermal Energies -570.842358 Eh
Sum of electronic and thermal Enthalpies -570.841413 Eh
Sum of electronic and thermal Free Energies -570.897115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2505 0.0179 2.3155 4.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7290 -87.8744 -70.1274 5.9148 -4.8003 -0.4037

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