GENERAL INFO

Title: /DSOH DSOH_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328056
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: H2OS
Calculation type: Single point Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -474.575022893 Eh
Zero-point correction 0.016417 Eh
Thermal correction to Energy 0.019491 Eh
Thermal correction to Enthalpy 0.020435 Eh
Thermal correction to Gibbs Free Energy -0.007476 Eh
Sum of electronic and zero-point Energies -474.558606 Eh
Sum of electronic and thermal Energies -474.555532 Eh
Sum of electronic and thermal Enthalpies -474.554588 Eh
Sum of electronic and thermal Free Energies -474.582499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6186 -0.0973 0.0000 0.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.6721 -18.7163 -21.7176 3.7093 0.0000 0.0000

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