GENERAL INFO

Title: 000174699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1197.14052712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7151 7.2436 0.8918 11.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6005 -101.2179 -106.0315 8.5732 -2.8469 1.9551

JOB |

Energies

Energy Value Units
SCF Done: -1197.14054523 Eh
Zero-point correction 0.178952 Eh
Thermal correction to Energy 0.194761 Eh
Thermal correction to Enthalpy 0.195705 Eh
Thermal correction to Gibbs Free Energy 0.136002 Eh
Sum of electronic and zero-point Energies -1196.961594 Eh
Sum of electronic and thermal Energies -1196.945785 Eh
Sum of electronic and thermal Enthalpies -1196.944840 Eh
Sum of electronic and thermal Free Energies -1197.004543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0352 5.2974 0.6672 11.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8830 -94.2529 -106.2647 4.9146 -2.5235 1.2945

Report data Creative Commons License
This HTML file Creative Commons License