GENERAL INFO

Title: 000278940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O6S
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: -1431.44805707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4117 6.4087 -0.4143 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9570 -144.5040 -138.6671 -9.3492 -6.7909 -4.0218

JOB |

Energies

Energy Value Units
SCF Done: -1431.44786424 Eh
Zero-point correction 0.327721 Eh
Thermal correction to Energy 0.349681 Eh
Thermal correction to Enthalpy 0.350625 Eh
Thermal correction to Gibbs Free Energy 0.273730 Eh
Sum of electronic and zero-point Energies -1431.120143 Eh
Sum of electronic and thermal Energies -1431.098183 Eh
Sum of electronic and thermal Enthalpies -1431.097239 Eh
Sum of electronic and thermal Free Energies -1431.174134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2513 -6.2678 -1.5444 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2762 -142.3357 -137.6133 -12.2709 5.0790 2.4723

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