GENERAL INFO

Title: /vacuum/complexes h2smosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 Mo 1 S 4
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1663.79400678 Eh
Zero-point correction 0.047649 Eh
Thermal correction to Energy 0.057754 Eh
Thermal correction to Enthalpy 0.058698 Eh
Thermal correction to Gibbs Free Energy 0.010750 Eh
Sum of electronic and zero-point Energies -1663.746358 Eh
Sum of electronic and thermal Energies -1663.736253 Eh
Sum of electronic and thermal Enthalpies -1663.735309 Eh
Sum of electronic and thermal Free Energies -1663.783257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3011 2.1320 -1.9738 3.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7498 -65.5477 -63.2856 4.4811 -4.4704 1.9191

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