GENERAL INFO

Title: 000007371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -855.158109073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3134 0.0610 1.3791 4.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5378 -64.1395 -70.7368 -0.2417 7.9240 -0.1463

JOB |

Energies

Energy Value Units
SCF Done: -855.158096822 Eh
Zero-point correction 0.108421 Eh
Thermal correction to Energy 0.118386 Eh
Thermal correction to Enthalpy 0.119330 Eh
Thermal correction to Gibbs Free Energy 0.072427 Eh
Sum of electronic and zero-point Energies -855.049676 Eh
Sum of electronic and thermal Energies -855.039711 Eh
Sum of electronic and thermal Enthalpies -855.038767 Eh
Sum of electronic and thermal Free Energies -855.085670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2772 -0.0202 1.4888 4.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0121 -64.1526 -71.2361 -0.0810 7.3925 -0.0398

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