GENERAL INFO

Title: 000006938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3236
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: -933.673451635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7042 -1.5525 -1.2823 5.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5177 -76.7356 -83.8883 -4.9157 -7.5679 1.1913

JOB |

Energies

Energy Value Units
SCF Done: -933.673441089 Eh
Zero-point correction 0.162734 Eh
Thermal correction to Energy 0.176226 Eh
Thermal correction to Enthalpy 0.177170 Eh
Thermal correction to Gibbs Free Energy 0.121788 Eh
Sum of electronic and zero-point Energies -933.510707 Eh
Sum of electronic and thermal Energies -933.497215 Eh
Sum of electronic and thermal Enthalpies -933.496271 Eh
Sum of electronic and thermal Free Energies -933.551653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7275 1.4434 1.3237 5.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5251 -76.1685 -84.3932 4.8502 6.9743 1.0319

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