GENERAL INFO

Title: G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215623
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula: CH3S2
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -835.937143819 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3415 0.6174 0.0000 2.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9936 -33.4979 -32.5380 0.4834 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -835.937143819 Eh
Zero-point correction 0.039385 Eh
Thermal correction to Energy 0.043738 Eh
Thermal correction to Enthalpy 0.044682 Eh
Thermal correction to Gibbs Free Energy 0.011286 Eh
Sum of electronic and zero-point Energies -835.897759 Eh
Sum of electronic and thermal Energies -835.893406 Eh
Sum of electronic and thermal Enthalpies -835.892462 Eh
Sum of electronic and thermal Free Energies -835.925857 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3415 0.6174 0.0000 2.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9936 -33.4979 -32.5380 0.4834 0.0000 0.0000

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