GENERAL INFO

Title: /vacuum/complexes scnmosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Mo 1 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1755.72224957 Eh
Zero-point correction 0.038260 Eh
Thermal correction to Energy 0.049799 Eh
Thermal correction to Enthalpy 0.050743 Eh
Thermal correction to Gibbs Free Energy -0.001704 Eh
Sum of electronic and zero-point Energies -1755.683989 Eh
Sum of electronic and thermal Energies -1755.672450 Eh
Sum of electronic and thermal Enthalpies -1755.671506 Eh
Sum of electronic and thermal Free Energies -1755.723953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0688 -0.2419 1.0798 4.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6758 -86.2099 -86.9614 3.7605 1.4051 -1.4510

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