GENERAL INFO

Title: 000272467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4S
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: -1243.11508665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0344 -0.6219 -0.6957 3.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7551 -107.3413 -120.9250 -16.1116 6.0399 2.4680

JOB |

Energies

Energy Value Units
SCF Done: -1243.11511920 Eh
Zero-point correction 0.315154 Eh
Thermal correction to Energy 0.335528 Eh
Thermal correction to Enthalpy 0.336472 Eh
Thermal correction to Gibbs Free Energy 0.264837 Eh
Sum of electronic and zero-point Energies -1242.799965 Eh
Sum of electronic and thermal Energies -1242.779592 Eh
Sum of electronic and thermal Enthalpies -1242.778647 Eh
Sum of electronic and thermal Free Energies -1242.850282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0598 -0.8013 0.2859 3.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9939 -126.2166 -119.2673 22.8260 0.9127 1.4827

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