GENERAL INFO

Title: 000248450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4S
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: -1089.89366917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9414 -1.4163 -0.4999 2.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5411 -101.9491 -102.1551 8.4109 -1.8492 -0.1637

JOB |

Energies

Energy Value Units
SCF Done: -1089.89362918 Eh
Zero-point correction 0.270119 Eh
Thermal correction to Energy 0.289104 Eh
Thermal correction to Enthalpy 0.290048 Eh
Thermal correction to Gibbs Free Energy 0.216642 Eh
Sum of electronic and zero-point Energies -1089.623510 Eh
Sum of electronic and thermal Energies -1089.604526 Eh
Sum of electronic and thermal Enthalpies -1089.603581 Eh
Sum of electronic and thermal Free Energies -1089.676988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0174 -0.4034 -1.3375 2.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0618 -102.0171 -101.4180 5.4732 7.0807 0.6352

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