GENERAL INFO

Title: K
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215619
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula: C2H6S3
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: -1273.87566950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.4377 0.0043 1.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4506 -52.8311 -54.0920 -0.0135 4.1902 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1273.87566950 Eh
Zero-point correction 0.079511 Eh
Thermal correction to Energy 0.087414 Eh
Thermal correction to Enthalpy 0.088358 Eh
Thermal correction to Gibbs Free Energy 0.046323 Eh
Sum of electronic and zero-point Energies -1273.796158 Eh
Sum of electronic and thermal Energies -1273.788256 Eh
Sum of electronic and thermal Enthalpies -1273.787312 Eh
Sum of electronic and thermal Free Energies -1273.829347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.4377 0.0043 1.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4506 -52.8311 -54.0920 -0.0135 4.1902 0.0033

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