GENERAL INFO

Title: 000029971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 O 1
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: -342.685512901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5288 -4.6704 0.2920 4.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0258 -46.2929 -41.1567 4.5626 0.8308 -0.9508

JOB |

Energies

Energy Value Units
SCF Done: -342.685512215 Eh
Zero-point correction 0.143763 Eh
Thermal correction to Energy 0.152815 Eh
Thermal correction to Enthalpy 0.153759 Eh
Thermal correction to Gibbs Free Energy 0.109277 Eh
Sum of electronic and zero-point Energies -342.541749 Eh
Sum of electronic and thermal Energies -342.532697 Eh
Sum of electronic and thermal Enthalpies -342.531753 Eh
Sum of electronic and thermal Free Energies -342.576235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3681 -4.7164 -0.3452 4.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9504 -47.3733 -41.1414 -4.7582 0.7363 0.7581

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