GENERAL INFO

Title: 000077693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -932.617327544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3355 1.9428 -1.8873 2.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8402 -77.5330 -83.3939 -0.7683 -1.8438 2.2410

JOB |

Energies

Energy Value Units
SCF Done: -932.617334359 Eh
Zero-point correction 0.143170 Eh
Thermal correction to Energy 0.154411 Eh
Thermal correction to Enthalpy 0.155355 Eh
Thermal correction to Gibbs Free Energy 0.104879 Eh
Sum of electronic and zero-point Energies -932.474164 Eh
Sum of electronic and thermal Energies -932.462924 Eh
Sum of electronic and thermal Enthalpies -932.461980 Eh
Sum of electronic and thermal Free Energies -932.512456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2770 2.6337 0.6602 2.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8355 -83.2800 -77.7674 0.7698 0.3318 0.8270

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