GENERAL INFO

Title: 000006101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -894.415804008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1142 -0.0638 -1.4205 5.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8910 -71.0051 -76.7933 0.1746 -8.1691 -0.0894

JOB |

Energies

Energy Value Units
SCF Done: -894.415794187 Eh
Zero-point correction 0.135367 Eh
Thermal correction to Energy 0.147258 Eh
Thermal correction to Enthalpy 0.148202 Eh
Thermal correction to Gibbs Free Energy 0.095985 Eh
Sum of electronic and zero-point Energies -894.280427 Eh
Sum of electronic and thermal Energies -894.268536 Eh
Sum of electronic and thermal Enthalpies -894.267592 Eh
Sum of electronic and thermal Free Energies -894.319809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0841 -0.0042 1.5261 5.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2013 -71.0110 -77.2335 -0.0675 7.7656 -0.0184

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