GENERAL INFO

Title: 000257440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O
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: -494.893626681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7144 1.1280 0.0916 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7345 -51.3620 -70.3530 -2.5041 -0.6671 0.1072

JOB |

Energies

Energy Value Units
SCF Done: -494.893621753 Eh
Zero-point correction 0.167218 Eh
Thermal correction to Energy 0.178077 Eh
Thermal correction to Enthalpy 0.179021 Eh
Thermal correction to Gibbs Free Energy 0.130845 Eh
Sum of electronic and zero-point Energies -494.726404 Eh
Sum of electronic and thermal Energies -494.715544 Eh
Sum of electronic and thermal Enthalpies -494.714600 Eh
Sum of electronic and thermal Free Energies -494.762776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7259 -1.1140 0.0139 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3992 -51.5078 -70.3753 -2.5229 0.0266 -0.0351

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