GENERAL INFO

Title: 000281481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4S
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: -1281.18069023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4986 -6.1828 0.6634 6.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9987 -136.2748 -132.6300 11.2970 -1.3171 1.6940

JOB |

Energies

Energy Value Units
SCF Done: -1281.18074098 Eh
Zero-point correction 0.320148 Eh
Thermal correction to Energy 0.341350 Eh
Thermal correction to Enthalpy 0.342294 Eh
Thermal correction to Gibbs Free Energy 0.268471 Eh
Sum of electronic and zero-point Energies -1280.860593 Eh
Sum of electronic and thermal Energies -1280.839391 Eh
Sum of electronic and thermal Enthalpies -1280.838447 Eh
Sum of electronic and thermal Free Energies -1280.912270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5571 6.0815 1.2238 6.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1658 -134.1621 -132.3862 -11.0821 -2.6408 -0.3799

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