GENERAL INFO

Title: 000275584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O4S
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: -1319.22940769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7984 1.4106 -3.3856 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5613 -132.9353 -143.7314 3.3326 10.4974 -2.2712

JOB |

Energies

Energy Value Units
SCF Done: -1319.22936639 Eh
Zero-point correction 0.330276 Eh
Thermal correction to Energy 0.349166 Eh
Thermal correction to Enthalpy 0.350110 Eh
Thermal correction to Gibbs Free Energy 0.281126 Eh
Sum of electronic and zero-point Energies -1318.899091 Eh
Sum of electronic and thermal Energies -1318.880200 Eh
Sum of electronic and thermal Enthalpies -1318.879256 Eh
Sum of electronic and thermal Free Energies -1318.948240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8072 2.0639 3.0272 4.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4117 -142.2679 -134.1522 -10.1783 -2.9730 -3.5056

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