GENERAL INFO

Title: 000078391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 4 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: -969.644289898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9373 -1.6529 0.2515 5.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5875 -75.8252 -82.2296 -7.2601 5.4234 6.3379

JOB |

Energies

Energy Value Units
SCF Done: -969.644287823 Eh
Zero-point correction 0.138435 Eh
Thermal correction to Energy 0.152101 Eh
Thermal correction to Enthalpy 0.153045 Eh
Thermal correction to Gibbs Free Energy 0.094497 Eh
Sum of electronic and zero-point Energies -969.505853 Eh
Sum of electronic and thermal Energies -969.492187 Eh
Sum of electronic and thermal Enthalpies -969.491243 Eh
Sum of electronic and thermal Free Energies -969.549790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1576 0.6515 -0.3868 5.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6364 -72.5804 -82.5509 6.4101 -5.4332 5.1199

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