GENERAL INFO

Title: 000097922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 6 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: -1081.99773504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5925 -0.7588 2.3193 2.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0635 -80.7751 -89.1873 10.9471 -3.1998 5.8436

JOB |

Energies

Energy Value Units
SCF Done: -1081.99775544 Eh
Zero-point correction 0.143855 Eh
Thermal correction to Energy 0.158376 Eh
Thermal correction to Enthalpy 0.159320 Eh
Thermal correction to Gibbs Free Energy 0.099103 Eh
Sum of electronic and zero-point Energies -1081.853900 Eh
Sum of electronic and thermal Energies -1081.839380 Eh
Sum of electronic and thermal Enthalpies -1081.838436 Eh
Sum of electronic and thermal Free Energies -1081.898652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6589 0.4992 2.3714 2.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8739 -79.6203 -90.3546 10.3644 3.6967 -5.0241

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