GENERAL INFO

Title: 000168789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1090.66741199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8361 0.0032 -1.2855 5.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5772 -97.9666 -109.8113 -5.3161 7.6052 -3.3025

JOB |

Energies

Energy Value Units
SCF Done: -1090.66741211 Eh
Zero-point correction 0.274878 Eh
Thermal correction to Energy 0.293590 Eh
Thermal correction to Enthalpy 0.294534 Eh
Thermal correction to Gibbs Free Energy 0.229193 Eh
Sum of electronic and zero-point Energies -1090.392534 Eh
Sum of electronic and thermal Energies -1090.373822 Eh
Sum of electronic and thermal Enthalpies -1090.372878 Eh
Sum of electronic and thermal Free Energies -1090.438219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8259 -0.0030 1.3229 5.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1755 -97.8357 -110.0867 5.6196 -7.4572 -3.0619

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