GENERAL INFO

Title: 000189003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 5 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: -1005.45023314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4571 -2.0625 1.2104 4.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4302 -69.2939 -81.4078 6.9730 8.9572 0.0288

JOB |

Energies

Energy Value Units
SCF Done: -1005.45022371 Eh
Zero-point correction 0.115738 Eh
Thermal correction to Energy 0.128071 Eh
Thermal correction to Enthalpy 0.129015 Eh
Thermal correction to Gibbs Free Energy 0.077020 Eh
Sum of electronic and zero-point Energies -1005.334486 Eh
Sum of electronic and thermal Energies -1005.322153 Eh
Sum of electronic and thermal Enthalpies -1005.321208 Eh
Sum of electronic and thermal Free Energies -1005.373204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4257 1.9927 1.4015 4.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4393 -69.7130 -81.9595 7.5226 -8.3921 0.5847

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