GENERAL INFO

Title: 000225373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O
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: -456.835630645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9844 -2.9356 0.3958 3.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8277 -58.2830 -60.6060 4.2738 -0.6782 1.8818

JOB |

Energies

Energy Value Units
SCF Done: -456.835635353 Eh
Zero-point correction 0.160531 Eh
Thermal correction to Energy 0.170743 Eh
Thermal correction to Enthalpy 0.171688 Eh
Thermal correction to Gibbs Free Energy 0.124579 Eh
Sum of electronic and zero-point Energies -456.675104 Eh
Sum of electronic and thermal Energies -456.664892 Eh
Sum of electronic and thermal Enthalpies -456.663948 Eh
Sum of electronic and thermal Free Energies -456.711056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5209 3.0776 -0.0379 3.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4913 -60.3021 -59.9741 4.7884 -0.2950 -2.0745

Report data Creative Commons License
This HTML file Creative Commons License