GENERAL INFO

Title: 000220243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133611
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: -857.561571477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1996 1.1021 -1.6094 4.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7413 -64.8193 -70.4676 -8.1296 0.9771 -2.5054

JOB |

Energies

Energy Value Units
SCF Done: -857.561574434 Eh
Zero-point correction 0.152325 Eh
Thermal correction to Energy 0.163666 Eh
Thermal correction to Enthalpy 0.164610 Eh
Thermal correction to Gibbs Free Energy 0.115457 Eh
Sum of electronic and zero-point Energies -857.409249 Eh
Sum of electronic and thermal Energies -857.397908 Eh
Sum of electronic and thermal Enthalpies -857.396964 Eh
Sum of electronic and thermal Free Energies -857.446118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2573 -0.9587 -1.5482 4.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6686 -65.5053 -70.4124 -8.8641 -1.6806 2.2829

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