GENERAL INFO

Title: 000012228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 1 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: -207.720194129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6999 1.2077 0.0038 3.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2516 -22.3891 -22.5312 0.5341 -0.0058 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -207.720193874 Eh
Zero-point correction 0.049003 Eh
Thermal correction to Energy 0.054031 Eh
Thermal correction to Enthalpy 0.054975 Eh
Thermal correction to Gibbs Free Energy 0.020954 Eh
Sum of electronic and zero-point Energies -207.671191 Eh
Sum of electronic and thermal Energies -207.666163 Eh
Sum of electronic and thermal Enthalpies -207.665219 Eh
Sum of electronic and thermal Free Energies -207.699240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8614 -0.4875 0.0044 3.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8229 -22.7633 -22.5312 0.7412 0.0038 0.0003

Report data Creative Commons License
This HTML file Creative Commons License