GENERAL INFO

Title: 000276923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O
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: -418.796386593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4796 3.8845 -0.4009 6.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4472 -48.4407 -55.7837 7.1512 -2.0836 0.7864

JOB |

Energies

Energy Value Units
SCF Done: -418.796364668 Eh
Zero-point correction 0.155622 Eh
Thermal correction to Energy 0.165308 Eh
Thermal correction to Enthalpy 0.166252 Eh
Thermal correction to Gibbs Free Energy 0.121381 Eh
Sum of electronic and zero-point Energies -418.640742 Eh
Sum of electronic and thermal Energies -418.631056 Eh
Sum of electronic and thermal Enthalpies -418.630112 Eh
Sum of electronic and thermal Free Energies -418.674984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2328 4.2224 -0.2598 6.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9396 -50.3484 -55.6760 8.4331 -1.7134 0.7442

Report data Creative Commons License
This HTML file Creative Commons License