GENERAL INFO

Title: /HSSH HSSH_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328058
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: Version=ES64L-G16RevC.01

Full point group
Full point group C2H NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -797.559611419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0365 -26.4990 -30.4680 2.7921 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -797.559611419 Eh
Zero-point correction 0.017618 Eh
Thermal correction to Energy 0.020791 Eh
Thermal correction to Enthalpy 0.021735 Eh
Thermal correction to Gibbs Free Energy -0.006516 Eh
Sum of electronic and zero-point Energies -797.541993 Eh
Sum of electronic and thermal Energies -797.538821 Eh
Sum of electronic and thermal Enthalpies -797.537876 Eh
Sum of electronic and thermal Free Energies -797.566128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0365 -26.4990 -30.4680 2.7921 0.0000 0.0000

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