GENERAL INFO

Title: 000282187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3S2
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: -1564.77435824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9944 3.0556 1.8999 5.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7081 -137.0913 -126.8104 -11.7267 7.5102 4.7072

JOB |

Energies

Energy Value Units
SCF Done: -1564.77425881 Eh
Zero-point correction 0.292487 Eh
Thermal correction to Energy 0.310691 Eh
Thermal correction to Enthalpy 0.311636 Eh
Thermal correction to Gibbs Free Energy 0.244165 Eh
Sum of electronic and zero-point Energies -1564.481772 Eh
Sum of electronic and thermal Energies -1564.463567 Eh
Sum of electronic and thermal Enthalpies -1564.462623 Eh
Sum of electronic and thermal Free Energies -1564.530094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9427 -3.5231 0.9798 5.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1932 -133.0599 -129.1539 -11.6448 -10.2593 -6.5904

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