GENERAL INFO

Title: 000069603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49827
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: -1089.88803205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1035 -2.1052 0.6733 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5692 -105.0515 -98.6668 -7.2598 3.1942 -0.5803

JOB |

Energies

Energy Value Units
SCF Done: -1089.88802769 Eh
Zero-point correction 0.269183 Eh
Thermal correction to Energy 0.288623 Eh
Thermal correction to Enthalpy 0.289567 Eh
Thermal correction to Gibbs Free Energy 0.214890 Eh
Sum of electronic and zero-point Energies -1089.618845 Eh
Sum of electronic and thermal Energies -1089.599405 Eh
Sum of electronic and thermal Enthalpies -1089.598461 Eh
Sum of electronic and thermal Free Energies -1089.673138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1138 2.0602 -0.7861 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6605 -104.6133 -98.7146 7.0745 -3.8093 -0.1804

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