GENERAL INFO

Title: J
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215621
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula: C2H6S4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1671.92879761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.4320 0.0000 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2409 -61.9965 -67.2269 -0.0000 -0.0055 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1671.92879761 Eh
Zero-point correction 0.080926 Eh
Thermal correction to Energy 0.090592 Eh
Thermal correction to Enthalpy 0.091536 Eh
Thermal correction to Gibbs Free Energy 0.043719 Eh
Sum of electronic and zero-point Energies -1671.847872 Eh
Sum of electronic and thermal Energies -1671.838206 Eh
Sum of electronic and thermal Enthalpies -1671.837262 Eh
Sum of electronic and thermal Free Energies -1671.885078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.4320 0.0000 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2409 -61.9965 -67.2269 -0.0000 -0.0055 -0.0000

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