GENERAL INFO

Title: 000284293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O5S
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: -1318.25271736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5787 -1.6437 -1.3535 4.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6358 -120.9548 -132.2510 24.9776 -3.2963 -5.1685

JOB |

Energies

Energy Value Units
SCF Done: -1318.25271329 Eh
Zero-point correction 0.319303 Eh
Thermal correction to Energy 0.340589 Eh
Thermal correction to Enthalpy 0.341533 Eh
Thermal correction to Gibbs Free Energy 0.267175 Eh
Sum of electronic and zero-point Energies -1317.933410 Eh
Sum of electronic and thermal Energies -1317.912125 Eh
Sum of electronic and thermal Enthalpies -1317.911180 Eh
Sum of electronic and thermal Free Energies -1317.985538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0954 -2.7223 0.5904 4.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7992 -132.8993 -130.2300 -19.3056 -10.6390 2.6492

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