GENERAL INFO

Title: 000108022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 1 O 2 S 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: -681.973972797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8583 -1.6492 1.1847 3.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7990 -42.9342 -42.3596 -1.0917 6.0792 2.0413

JOB |

Energies

Energy Value Units
SCF Done: -681.973986029 Eh
Zero-point correction 0.075892 Eh
Thermal correction to Energy 0.083536 Eh
Thermal correction to Enthalpy 0.084480 Eh
Thermal correction to Gibbs Free Energy 0.043125 Eh
Sum of electronic and zero-point Energies -681.898094 Eh
Sum of electronic and thermal Energies -681.890450 Eh
Sum of electronic and thermal Enthalpies -681.889506 Eh
Sum of electronic and thermal Free Energies -681.930861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6826 2.1362 -0.7310 3.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5703 -43.5306 -40.0696 3.5875 -5.1241 0.5956

Report data Creative Commons License
This HTML file Creative Commons License