GENERAL INFO

Title: 000278121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O4S
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: -1320.58185700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6605 -1.3120 0.8293 2.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7763 -130.3252 -126.7796 13.3267 7.7103 -1.7637

JOB |

Energies

Energy Value Units
SCF Done: -1320.58179850 Eh
Zero-point correction 0.352217 Eh
Thermal correction to Energy 0.373766 Eh
Thermal correction to Enthalpy 0.374710 Eh
Thermal correction to Gibbs Free Energy 0.301756 Eh
Sum of electronic and zero-point Energies -1320.229581 Eh
Sum of electronic and thermal Energies -1320.208032 Eh
Sum of electronic and thermal Enthalpies -1320.207088 Eh
Sum of electronic and thermal Free Energies -1320.280042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4946 -2.1935 0.3299 2.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2217 -129.3594 -135.0184 4.8715 4.5377 8.7403

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