GENERAL INFO

Title: 000143484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 1 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: -745.455321252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -2.2372 0.0000 2.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0779 -53.9043 -64.4036 -0.3725 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -745.455321869 Eh
Zero-point correction 0.151228 Eh
Thermal correction to Energy 0.161874 Eh
Thermal correction to Enthalpy 0.162818 Eh
Thermal correction to Gibbs Free Energy 0.114675 Eh
Sum of electronic and zero-point Energies -745.304094 Eh
Sum of electronic and thermal Energies -745.293448 Eh
Sum of electronic and thermal Enthalpies -745.292504 Eh
Sum of electronic and thermal Free Energies -745.340647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2052 -2.2275 0.0000 2.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9151 -53.5164 -64.4036 -1.0410 0.0001 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License