GENERAL INFO

Title: /vacuum/metal_frag mosh3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1264.33967228 Eh
Zero-point correction 0.028642 Eh
Thermal correction to Energy 0.035774 Eh
Thermal correction to Enthalpy 0.036719 Eh
Thermal correction to Gibbs Free Energy -0.004226 Eh
Sum of electronic and zero-point Energies -1264.311030 Eh
Sum of electronic and thermal Energies -1264.303898 Eh
Sum of electronic and thermal Enthalpies -1264.302954 Eh
Sum of electronic and thermal Free Energies -1264.343899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 1.5296 1.6874 2.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9855 -51.8934 -55.3024 0.0133 -0.0033 2.6006

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