GENERAL INFO

Title: 000166080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103693
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: -343.830531355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2588 1.0275 -0.0052 1.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4619 -46.4873 -40.5956 -7.6443 0.0638 0.0227

JOB |

Energies

Energy Value Units
SCF Done: -343.830533936 Eh
Zero-point correction 0.166840 Eh
Thermal correction to Energy 0.176704 Eh
Thermal correction to Enthalpy 0.177649 Eh
Thermal correction to Gibbs Free Energy 0.131601 Eh
Sum of electronic and zero-point Energies -343.663694 Eh
Sum of electronic and thermal Energies -343.653830 Eh
Sum of electronic and thermal Enthalpies -343.652885 Eh
Sum of electronic and thermal Free Energies -343.698933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2384 -1.0521 0.0003 1.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2243 -46.8202 -40.5956 -7.6445 -0.0203 0.0087

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