GENERAL INFO

Title: 000250128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O4S
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: -1246.88755440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 1.0934 -0.0759 1.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6464 -124.3398 -117.0067 0.0272 -1.4511 0.2928

JOB |

Energies

Energy Value Units
SCF Done: -1246.88744393 Eh
Zero-point correction 0.381130 Eh
Thermal correction to Energy 0.403497 Eh
Thermal correction to Enthalpy 0.404441 Eh
Thermal correction to Gibbs Free Energy 0.325530 Eh
Sum of electronic and zero-point Energies -1246.506314 Eh
Sum of electronic and thermal Energies -1246.483947 Eh
Sum of electronic and thermal Enthalpies -1246.483003 Eh
Sum of electronic and thermal Free Energies -1246.561914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 1.0960 0.0323 1.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8600 -124.6984 -117.8102 0.2481 -2.5821 -0.4287

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