GENERAL INFO

Title: 000298780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O5S
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: -1395.72415548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2389 -0.3457 -0.6109 3.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0405 -132.7510 -140.4397 -2.7376 -0.3870 -3.0983

JOB |

Energies

Energy Value Units
SCF Done: -1395.72400276 Eh
Zero-point correction 0.355266 Eh
Thermal correction to Energy 0.376568 Eh
Thermal correction to Enthalpy 0.377512 Eh
Thermal correction to Gibbs Free Energy 0.302811 Eh
Sum of electronic and zero-point Energies -1395.368736 Eh
Sum of electronic and thermal Energies -1395.347435 Eh
Sum of electronic and thermal Enthalpies -1395.346491 Eh
Sum of electronic and thermal Free Energies -1395.421192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1176 -0.9501 0.6045 3.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6310 -141.5466 -132.7990 -1.2896 1.9324 -1.2914

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