GENERAL INFO

Title: 000220049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128431
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: -858.909117414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3333 -0.1136 -1.3546 1.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4189 -70.0360 -74.3118 -7.9910 6.8892 -2.3844

JOB |

Energies

Energy Value Units
SCF Done: -858.909101497 Eh
Zero-point correction 0.176765 Eh
Thermal correction to Energy 0.189781 Eh
Thermal correction to Enthalpy 0.190725 Eh
Thermal correction to Gibbs Free Energy 0.133441 Eh
Sum of electronic and zero-point Energies -858.732336 Eh
Sum of electronic and thermal Energies -858.719321 Eh
Sum of electronic and thermal Enthalpies -858.718377 Eh
Sum of electronic and thermal Free Energies -858.775661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2270 -1.4481 -0.1496 1.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6426 -75.5256 -70.6489 -5.6428 7.4349 -1.8476

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