GENERAL INFO

Title: 000222476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O3S
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: -857.734983002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2927 -2.0116 -0.1750 2.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0856 -70.1682 -70.6732 -0.0065 -3.2039 -0.5100

JOB |

Energies

Energy Value Units
SCF Done: -857.734993209 Eh
Zero-point correction 0.153006 Eh
Thermal correction to Energy 0.165003 Eh
Thermal correction to Enthalpy 0.165947 Eh
Thermal correction to Gibbs Free Energy 0.112218 Eh
Sum of electronic and zero-point Energies -857.581988 Eh
Sum of electronic and thermal Energies -857.569990 Eh
Sum of electronic and thermal Enthalpies -857.569046 Eh
Sum of electronic and thermal Free Energies -857.622775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4074 0.5338 -1.9268 2.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1231 -70.7508 -70.3040 2.8331 -1.1237 -0.0697

Report data Creative Commons License
This HTML file Creative Commons License