GENERAL INFO

Title: 000206567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N2O
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: -342.733013033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1169 2.2463 3.6572 4.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4240 -43.4431 -46.0341 0.7722 2.1700 0.8817

JOB |

Energies

Energy Value Units
SCF Done: -342.733018325 Eh
Zero-point correction 0.145090 Eh
Thermal correction to Energy 0.154152 Eh
Thermal correction to Enthalpy 0.155097 Eh
Thermal correction to Gibbs Free Energy 0.110482 Eh
Sum of electronic and zero-point Energies -342.587928 Eh
Sum of electronic and thermal Energies -342.578866 Eh
Sum of electronic and thermal Enthalpies -342.577922 Eh
Sum of electronic and thermal Free Energies -342.622536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1648 -4.2887 -0.1225 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8955 -43.3033 -44.7441 2.6301 -1.2556 0.7361

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