GENERAL INFO

Title: 000205922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124456
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: -533.000850773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4264 0.5288 -1.9477 2.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1714 -71.2590 -68.3590 -3.0410 0.2707 -1.8218

JOB |

Energies

Energy Value Units
SCF Done: -533.000831853 Eh
Zero-point correction 0.175402 Eh
Thermal correction to Energy 0.185615 Eh
Thermal correction to Enthalpy 0.186560 Eh
Thermal correction to Gibbs Free Energy 0.139582 Eh
Sum of electronic and zero-point Energies -532.825429 Eh
Sum of electronic and thermal Energies -532.815216 Eh
Sum of electronic and thermal Enthalpies -532.814272 Eh
Sum of electronic and thermal Free Energies -532.861250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4874 -1.7534 0.9714 2.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9308 -67.9041 -71.0314 2.9211 2.5958 -1.2742

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