GENERAL INFO

Title: 000111450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 7 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: -1277.22956022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7335 2.1104 -0.0479 2.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3831 -114.6116 -114.9813 12.3067 -3.8707 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1277.22947960 Eh
Zero-point correction 0.274896 Eh
Thermal correction to Energy 0.294760 Eh
Thermal correction to Enthalpy 0.295705 Eh
Thermal correction to Gibbs Free Energy 0.223428 Eh
Sum of electronic and zero-point Energies -1276.954583 Eh
Sum of electronic and thermal Energies -1276.934719 Eh
Sum of electronic and thermal Enthalpies -1276.933775 Eh
Sum of electronic and thermal Free Energies -1277.006052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2399 -1.7456 0.6413 2.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3645 -122.3854 -114.9506 16.0098 0.4030 -1.2577

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