GENERAL INFO

Title: 000229577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O5S
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: -1283.82510225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8508 4.1331 1.1372 5.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5912 -132.3408 -133.9550 46.7759 8.1171 4.8081

JOB |

Energies

Energy Value Units
SCF Done: -1283.82504477 Eh
Zero-point correction 0.378347 Eh
Thermal correction to Energy 0.402940 Eh
Thermal correction to Enthalpy 0.403884 Eh
Thermal correction to Gibbs Free Energy 0.316542 Eh
Sum of electronic and zero-point Energies -1283.446698 Eh
Sum of electronic and thermal Energies -1283.422105 Eh
Sum of electronic and thermal Enthalpies -1283.421160 Eh
Sum of electronic and thermal Free Energies -1283.508503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8327 -1.7460 -3.9283 5.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0356 -136.9946 -129.0502 -22.9831 -39.4744 0.6351

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