GENERAL INFO

Title: 000147452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 3 S 1
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: -1242.89465908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5630 2.9415 1.8627 3.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1060 -125.9063 -123.9771 -21.4747 -4.3169 -2.3877

JOB |

Energies

Energy Value Units
SCF Done: -1242.89467173 Eh
Zero-point correction 0.299530 Eh
Thermal correction to Energy 0.319722 Eh
Thermal correction to Enthalpy 0.320667 Eh
Thermal correction to Gibbs Free Energy 0.249021 Eh
Sum of electronic and zero-point Energies -1242.595142 Eh
Sum of electronic and thermal Energies -1242.574949 Eh
Sum of electronic and thermal Enthalpies -1242.574005 Eh
Sum of electronic and thermal Free Energies -1242.645650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3507 3.2034 -1.5736 3.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6603 -128.8330 -123.4632 19.8579 -1.9190 1.4721

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