GENERAL INFO

Title: 000104693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -968.348805477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3659 4.5927 -1.4672 5.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6103 -77.6398 -80.0393 12.7710 7.6478 3.7824

JOB |

Energies

Energy Value Units
SCF Done: -968.348800044 Eh
Zero-point correction 0.117019 Eh
Thermal correction to Energy 0.129026 Eh
Thermal correction to Enthalpy 0.129970 Eh
Thermal correction to Gibbs Free Energy 0.078010 Eh
Sum of electronic and zero-point Energies -968.231781 Eh
Sum of electronic and thermal Energies -968.219774 Eh
Sum of electronic and thermal Enthalpies -968.218830 Eh
Sum of electronic and thermal Free Energies -968.270790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5846 4.4466 1.5463 5.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6916 -78.1897 -80.4561 -14.1526 7.3958 -3.0852

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