GENERAL INFO

Title: K_p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215617
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula: C2H6S2
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: -875.814850300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0532 0.0000 2.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2767 -40.7085 -41.2180 -0.0000 1.3208 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -875.814850300 Eh
Zero-point correction 0.077643 Eh
Thermal correction to Energy 0.084064 Eh
Thermal correction to Enthalpy 0.085008 Eh
Thermal correction to Gibbs Free Energy 0.047291 Eh
Sum of electronic and zero-point Energies -875.737207 Eh
Sum of electronic and thermal Energies -875.730787 Eh
Sum of electronic and thermal Enthalpies -875.729842 Eh
Sum of electronic and thermal Free Energies -875.767559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0532 0.0000 2.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2767 -40.7085 -41.2180 -0.0000 1.3208 0.0000

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