GENERAL INFO

Title: 000260902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O7S
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: -1198.54858630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5448 -0.6313 -1.7033 1.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6643 -105.1959 -97.7469 -10.9317 20.3464 1.1525

JOB |

Energies

Energy Value Units
SCF Done: -1198.54858656 Eh
Zero-point correction 0.220004 Eh
Thermal correction to Energy 0.237479 Eh
Thermal correction to Enthalpy 0.238423 Eh
Thermal correction to Gibbs Free Energy 0.172841 Eh
Sum of electronic and zero-point Energies -1198.328583 Eh
Sum of electronic and thermal Energies -1198.311108 Eh
Sum of electronic and thermal Enthalpies -1198.310164 Eh
Sum of electronic and thermal Free Energies -1198.375745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7141 0.7793 1.5741 1.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2167 -102.2187 -99.8136 10.5725 -20.9743 -0.7769

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