GENERAL INFO

Title: 000293714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190319
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: -857.533030373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.8002 0.7653 4.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3730 -82.8251 -72.4078 -0.0002 0.0002 7.8778

JOB |

Energies

Energy Value Units
SCF Done: -857.532888878 Eh
Zero-point correction 0.152115 Eh
Thermal correction to Energy 0.163511 Eh
Thermal correction to Enthalpy 0.164455 Eh
Thermal correction to Gibbs Free Energy 0.114691 Eh
Sum of electronic and zero-point Energies -857.380774 Eh
Sum of electronic and thermal Energies -857.369378 Eh
Sum of electronic and thermal Enthalpies -857.368433 Eh
Sum of electronic and thermal Free Energies -857.418197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6836 0.0000 -1.3006 4.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4378 -55.3740 -71.3275 0.0000 5.8021 0.0000

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