GENERAL INFO

Title: 000012725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10598
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: -342.744072516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8029 3.5493 2.4654 4.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3692 -43.2294 -44.2599 5.7928 4.6051 1.4955

JOB |

Energies

Energy Value Units
SCF Done: -342.744083519 Eh
Zero-point correction 0.144744 Eh
Thermal correction to Energy 0.153706 Eh
Thermal correction to Enthalpy 0.154650 Eh
Thermal correction to Gibbs Free Energy 0.111106 Eh
Sum of electronic and zero-point Energies -342.599339 Eh
Sum of electronic and thermal Energies -342.590378 Eh
Sum of electronic and thermal Enthalpies -342.589434 Eh
Sum of electronic and thermal Free Energies -342.632977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6437 -3.5706 2.4813 4.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9048 -43.7852 -44.7569 5.9339 -4.6001 -0.9541

Report data Creative Commons License
This HTML file Creative Commons License