GENERAL INFO

Title: 000169228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 3 S 1
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: -933.666383413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8697 -1.5244 -1.3207 4.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2286 -77.6017 -82.8283 -3.0128 -8.0296 1.1681

JOB |

Energies

Energy Value Units
SCF Done: -933.666382945 Eh
Zero-point correction 0.164113 Eh
Thermal correction to Energy 0.176893 Eh
Thermal correction to Enthalpy 0.177837 Eh
Thermal correction to Gibbs Free Energy 0.125219 Eh
Sum of electronic and zero-point Energies -933.502270 Eh
Sum of electronic and thermal Energies -933.489490 Eh
Sum of electronic and thermal Enthalpies -933.488546 Eh
Sum of electronic and thermal Free Energies -933.541164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0647 0.5864 1.4754 4.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4699 -75.8893 -83.4734 3.7776 6.9091 2.8638

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