GENERAL INFO

Title: 000151733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99229
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: -342.688239439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7708 1.3315 -0.8777 2.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2878 -46.1944 -41.3622 0.8992 -5.6694 -0.6343

JOB |

Energies

Energy Value Units
SCF Done: -342.688246959 Eh
Zero-point correction 0.144183 Eh
Thermal correction to Energy 0.153502 Eh
Thermal correction to Enthalpy 0.154446 Eh
Thermal correction to Gibbs Free Energy 0.109475 Eh
Sum of electronic and zero-point Energies -342.544064 Eh
Sum of electronic and thermal Energies -342.534745 Eh
Sum of electronic and thermal Enthalpies -342.533801 Eh
Sum of electronic and thermal Free Energies -342.578771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7950 -1.3837 0.7366 2.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2301 -46.0356 -41.6929 -1.3242 5.5672 -0.9518

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