GENERAL INFO

Title: /vacuum/complexes cchmosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 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: -1341.40611531 Eh
Zero-point correction 0.046261 Eh
Thermal correction to Energy 0.056464 Eh
Thermal correction to Enthalpy 0.057408 Eh
Thermal correction to Gibbs Free Energy 0.009407 Eh
Sum of electronic and zero-point Energies -1341.359855 Eh
Sum of electronic and thermal Energies -1341.349651 Eh
Sum of electronic and thermal Enthalpies -1341.348707 Eh
Sum of electronic and thermal Free Energies -1341.396708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0679 -0.5077 0.0004 0.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1720 -75.0996 -81.8986 -1.5550 0.0008 -0.0008

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