GENERAL INFO

Title: 000151844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 8 S 2
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: -1670.32178650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 8.4424 -0.9822 8.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8498 -107.0577 -127.4259 3.2107 27.0944 -2.5178

JOB |

Energies

Energy Value Units
SCF Done: -1670.32177788 Eh
Zero-point correction 0.196736 Eh
Thermal correction to Energy 0.218070 Eh
Thermal correction to Enthalpy 0.219014 Eh
Thermal correction to Gibbs Free Energy 0.139933 Eh
Sum of electronic and zero-point Energies -1670.125042 Eh
Sum of electronic and thermal Energies -1670.103708 Eh
Sum of electronic and thermal Enthalpies -1670.102764 Eh
Sum of electronic and thermal Free Energies -1670.181845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0224 8.4993 -0.0325 8.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3112 -107.2228 -125.2721 0.0478 27.0310 0.0311

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