GENERAL INFO

Title: 000262063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O4S
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: -1318.02815633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3873 -1.5674 3.1120 3.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2170 -129.5244 -140.2323 -10.0604 11.2263 8.0153

JOB |

Energies

Energy Value Units
SCF Done: -1318.02812124 Eh
Zero-point correction 0.302201 Eh
Thermal correction to Energy 0.324231 Eh
Thermal correction to Enthalpy 0.325175 Eh
Thermal correction to Gibbs Free Energy 0.247213 Eh
Sum of electronic and zero-point Energies -1317.725920 Eh
Sum of electronic and thermal Energies -1317.703890 Eh
Sum of electronic and thermal Enthalpies -1317.702946 Eh
Sum of electronic and thermal Free Energies -1317.780908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2819 1.5579 -3.1282 3.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9033 -129.0090 -140.2781 11.1854 -8.2920 8.1916

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