GENERAL INFO

Title: /vacuum/complexes nchmosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 4 Mo 1 N 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: -1357.84432152 Eh
Zero-point correction 0.046807 Eh
Thermal correction to Energy 0.057114 Eh
Thermal correction to Enthalpy 0.058058 Eh
Thermal correction to Gibbs Free Energy 0.009728 Eh
Sum of electronic and zero-point Energies -1357.797514 Eh
Sum of electronic and thermal Energies -1357.787208 Eh
Sum of electronic and thermal Enthalpies -1357.786263 Eh
Sum of electronic and thermal Free Energies -1357.834594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2419 -0.0008 -3.5683 4.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8311 -68.3741 -57.6339 -0.0198 -5.8860 -0.0004

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