GENERAL INFO

Title: /HSSH HSSH_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328059
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: H2S2
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -797.569359997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2644 1.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7659 -26.0403 -26.9808 2.1354 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -797.569359997 Eh
Zero-point correction 0.018714 Eh
Thermal correction to Energy 0.022119 Eh
Thermal correction to Enthalpy 0.023063 Eh
Thermal correction to Gibbs Free Energy -0.005485 Eh
Sum of electronic and zero-point Energies -797.550646 Eh
Sum of electronic and thermal Energies -797.547241 Eh
Sum of electronic and thermal Enthalpies -797.546297 Eh
Sum of electronic and thermal Free Energies -797.574845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2644 1.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7659 -26.0403 -26.9808 2.1354 0.0000 0.0000

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