GENERAL INFO

Title: 000008112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -343.864727344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4722 2.1146 0.3290 2.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4136 -45.8470 -43.6132 -4.1311 2.4751 -3.5547

JOB |

Energies

Energy Value Units
SCF Done: -343.864692157 Eh
Zero-point correction 0.167218 Eh
Thermal correction to Energy 0.176989 Eh
Thermal correction to Enthalpy 0.177933 Eh
Thermal correction to Gibbs Free Energy 0.131955 Eh
Sum of electronic and zero-point Energies -343.697474 Eh
Sum of electronic and thermal Energies -343.687703 Eh
Sum of electronic and thermal Enthalpies -343.686759 Eh
Sum of electronic and thermal Free Energies -343.732737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4680 2.0608 0.5807 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2760 -45.0389 -44.5897 -4.3998 1.8263 -3.6307

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