GENERAL INFO

Title: 000011868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6865
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: -933.673008934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9177 2.0867 1.2855 4.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0674 -77.1158 -83.8227 4.0556 7.6501 -0.9569

JOB |

Energies

Energy Value Units
SCF Done: -933.673022400 Eh
Zero-point correction 0.162481 Eh
Thermal correction to Energy 0.175173 Eh
Thermal correction to Enthalpy 0.176117 Eh
Thermal correction to Gibbs Free Energy 0.123638 Eh
Sum of electronic and zero-point Energies -933.510541 Eh
Sum of electronic and thermal Energies -933.497849 Eh
Sum of electronic and thermal Enthalpies -933.496905 Eh
Sum of electronic and thermal Free Energies -933.549384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9074 2.0601 1.3576 4.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2335 -76.6112 -84.2974 3.4135 7.1156 -1.0270

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