GENERAL INFO

Title: 000255159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O3S
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: -971.877352237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1210 3.5102 1.7081 4.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5509 -81.6499 -90.6339 -2.7849 5.5014 -1.7938

JOB |

Energies

Energy Value Units
SCF Done: -971.877320278 Eh
Zero-point correction 0.171301 Eh
Thermal correction to Energy 0.184806 Eh
Thermal correction to Enthalpy 0.185751 Eh
Thermal correction to Gibbs Free Energy 0.127843 Eh
Sum of electronic and zero-point Energies -971.706019 Eh
Sum of electronic and thermal Energies -971.692514 Eh
Sum of electronic and thermal Enthalpies -971.691570 Eh
Sum of electronic and thermal Free Energies -971.749477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9338 3.2759 -2.2949 4.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2952 -81.0017 -90.5884 5.2855 5.3260 0.4751

Report data Creative Commons License
This HTML file Creative Commons License