GENERAL INFO

Title: 000280185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O3S
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: -1245.28436570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5202 5.0402 0.0113 5.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5159 -140.5133 -125.9569 15.7669 0.0575 -0.0331

JOB |

Energies

Energy Value Units
SCF Done: -1245.28436301 Eh
Zero-point correction 0.346592 Eh
Thermal correction to Energy 0.364434 Eh
Thermal correction to Enthalpy 0.365378 Eh
Thermal correction to Gibbs Free Energy 0.299472 Eh
Sum of electronic and zero-point Energies -1244.937771 Eh
Sum of electronic and thermal Energies -1244.919929 Eh
Sum of electronic and thermal Enthalpies -1244.918985 Eh
Sum of electronic and thermal Free Energies -1244.984891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4449 -5.0623 0.0012 5.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9763 -138.7820 -125.9568 16.5684 -0.0091 0.0186

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