GENERAL INFO

Title: /vacuum/complexes ch3-mosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Mo 1 S 3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1304.56985913 Eh
Zero-point correction 0.063509 Eh
Thermal correction to Energy 0.073019 Eh
Thermal correction to Enthalpy 0.073963 Eh
Thermal correction to Gibbs Free Energy 0.028173 Eh
Sum of electronic and zero-point Energies -1304.506350 Eh
Sum of electronic and thermal Energies -1304.496840 Eh
Sum of electronic and thermal Enthalpies -1304.495896 Eh
Sum of electronic and thermal Free Energies -1304.541686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3330 0.0002 0.4695 0.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6101 -77.8873 -66.1935 0.0023 -0.8016 0.0014

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