GENERAL INFO

Title: 000116011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89897
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: -1089.89419674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4835 -0.9193 -0.9704 1.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7297 -95.9753 -101.7404 7.0568 7.0369 -0.6881

JOB |

Energies

Energy Value Units
SCF Done: -1089.89418468 Eh
Zero-point correction 0.265948 Eh
Thermal correction to Energy 0.285147 Eh
Thermal correction to Enthalpy 0.286091 Eh
Thermal correction to Gibbs Free Energy 0.215926 Eh
Sum of electronic and zero-point Energies -1089.628237 Eh
Sum of electronic and thermal Energies -1089.609038 Eh
Sum of electronic and thermal Enthalpies -1089.608093 Eh
Sum of electronic and thermal Free Energies -1089.678258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0481 -1.0209 -0.9877 1.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9314 -98.2665 -103.1387 1.4971 1.0962 -2.7112

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