GENERAL INFO

Title: 000006137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -799.810313782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3136 -0.3689 -0.5261 0.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3486 -61.1179 -60.5433 -6.2837 -5.6101 -1.5400

JOB |

Energies

Energy Value Units
SCF Done: -799.810304289 Eh
Zero-point correction 0.161319 Eh
Thermal correction to Energy 0.172953 Eh
Thermal correction to Enthalpy 0.173897 Eh
Thermal correction to Gibbs Free Energy 0.121694 Eh
Sum of electronic and zero-point Energies -799.648986 Eh
Sum of electronic and thermal Energies -799.637351 Eh
Sum of electronic and thermal Enthalpies -799.636407 Eh
Sum of electronic and thermal Free Energies -799.688610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2989 0.3480 0.5485 0.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9060 -60.8196 -60.3459 5.9042 5.7231 -1.3338

Report data Creative Commons License
This HTML file Creative Commons License