GENERAL INFO

Title: 000242801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O3S
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: -858.760029669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0275 -0.0006 1.1027 5.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4184 -56.3796 -73.9833 -0.0047 2.6121 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -858.760028699 Eh
Zero-point correction 0.176032 Eh
Thermal correction to Energy 0.187628 Eh
Thermal correction to Enthalpy 0.188572 Eh
Thermal correction to Gibbs Free Energy 0.139385 Eh
Sum of electronic and zero-point Energies -858.583997 Eh
Sum of electronic and thermal Energies -858.572401 Eh
Sum of electronic and thermal Enthalpies -858.571457 Eh
Sum of electronic and thermal Free Energies -858.620644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0295 0.0000 -1.0934 5.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9767 -56.3796 -73.9719 0.0001 2.4254 0.0003

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