GENERAL INFO

Title: 000006925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3248
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: -894.415817801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9598 -1.4566 -1.2413 4.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8928 -69.6600 -77.7230 -4.2430 -7.4803 1.3248

JOB |

Energies

Energy Value Units
SCF Done: -894.415816972 Eh
Zero-point correction 0.135778 Eh
Thermal correction to Energy 0.147327 Eh
Thermal correction to Enthalpy 0.148271 Eh
Thermal correction to Gibbs Free Energy 0.098475 Eh
Sum of electronic and zero-point Energies -894.280039 Eh
Sum of electronic and thermal Energies -894.268490 Eh
Sum of electronic and thermal Enthalpies -894.267546 Eh
Sum of electronic and thermal Free Energies -894.317342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0024 1.2887 1.2896 4.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1573 -68.9420 -78.3276 4.3388 6.7334 1.2237

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