GENERAL INFO

Title: 000295510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3S
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: -1167.99110479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6731 -3.4070 -2.2152 4.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2753 -120.8432 -119.9099 1.6540 3.9734 -6.0312

JOB |

Energies

Energy Value Units
SCF Done: -1167.99101721 Eh
Zero-point correction 0.311343 Eh
Thermal correction to Energy 0.330685 Eh
Thermal correction to Enthalpy 0.331629 Eh
Thermal correction to Gibbs Free Energy 0.260007 Eh
Sum of electronic and zero-point Energies -1167.679675 Eh
Sum of electronic and thermal Energies -1167.660332 Eh
Sum of electronic and thermal Enthalpies -1167.659388 Eh
Sum of electronic and thermal Free Energies -1167.731010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7398 3.6419 -1.7007 4.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7492 -121.6405 -118.1984 2.1815 -3.7827 5.5001

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