GENERAL INFO

Title: 000056942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 3 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: -1015.89791578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3300 0.7318 1.8662 2.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5338 -89.2700 -94.0943 7.3441 -2.6589 5.8107

JOB |

Energies

Energy Value Units
SCF Done: -1015.89793755 Eh
Zero-point correction 0.288746 Eh
Thermal correction to Energy 0.305332 Eh
Thermal correction to Enthalpy 0.306276 Eh
Thermal correction to Gibbs Free Energy 0.243829 Eh
Sum of electronic and zero-point Energies -1015.609192 Eh
Sum of electronic and thermal Energies -1015.592606 Eh
Sum of electronic and thermal Enthalpies -1015.591662 Eh
Sum of electronic and thermal Free Energies -1015.654108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3761 -1.2703 -1.5405 2.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3419 -86.6767 -96.7451 -6.6119 5.0532 3.4970

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