GENERAL INFO

Title: 000273642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4S4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -2437.26443630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8337 0.2073 -2.4450 3.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9421 -136.7671 -175.6328 -9.9059 -4.5508 5.4567

JOB |

Energies

Energy Value Units
SCF Done: -2437.26420034 Eh
Zero-point correction 0.322944 Eh
Thermal correction to Energy 0.346780 Eh
Thermal correction to Enthalpy 0.347725 Eh
Thermal correction to Gibbs Free Energy 0.268195 Eh
Sum of electronic and zero-point Energies -2436.941257 Eh
Sum of electronic and thermal Energies -2436.917420 Eh
Sum of electronic and thermal Enthalpies -2436.916476 Eh
Sum of electronic and thermal Free Energies -2436.996005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9124 0.2018 2.3852 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5046 -139.9790 -176.1907 9.1866 6.4874 3.8781

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