GENERAL INFO

Title: 000096346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 4 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: -1089.89144430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 -0.0527 0.0052 0.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3786 -96.6557 -98.1486 0.2510 5.5136 -0.0455

JOB |

Energies

Energy Value Units
SCF Done: -1089.89143463 Eh
Zero-point correction 0.270342 Eh
Thermal correction to Energy 0.288818 Eh
Thermal correction to Enthalpy 0.289762 Eh
Thermal correction to Gibbs Free Energy 0.220451 Eh
Sum of electronic and zero-point Energies -1089.621092 Eh
Sum of electronic and thermal Energies -1089.602616 Eh
Sum of electronic and thermal Enthalpies -1089.601672 Eh
Sum of electronic and thermal Free Energies -1089.670984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 0.0030 0.0529 0.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5210 -98.0075 -96.6647 5.6295 0.0023 0.0043

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