GENERAL INFO

Title: 000260738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3S
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: -1206.00502715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1939 -4.4173 -1.7113 5.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7861 -129.9581 -122.4939 -14.1663 -2.2953 -5.1059

JOB |

Energies

Energy Value Units
SCF Done: -1206.00506604 Eh
Zero-point correction 0.316768 Eh
Thermal correction to Energy 0.336811 Eh
Thermal correction to Enthalpy 0.337755 Eh
Thermal correction to Gibbs Free Energy 0.264457 Eh
Sum of electronic and zero-point Energies -1205.688298 Eh
Sum of electronic and thermal Energies -1205.668255 Eh
Sum of electronic and thermal Enthalpies -1205.667311 Eh
Sum of electronic and thermal Free Energies -1205.740609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1785 4.5026 -1.4942 5.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8793 -129.1627 -121.9463 -14.6711 1.6777 4.4098

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