GENERAL INFO

Title: /vacuum/complexes smemosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Mo 1 S 4
Calculation type: Single point Structure
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: -1702.80533811 Eh
Zero-point correction 0.067639 Eh
Thermal correction to Energy 0.078956 Eh
Thermal correction to Enthalpy 0.079901 Eh
Thermal correction to Gibbs Free Energy 0.028501 Eh
Sum of electronic and zero-point Energies -1702.737699 Eh
Sum of electronic and thermal Energies -1702.726382 Eh
Sum of electronic and thermal Enthalpies -1702.725438 Eh
Sum of electronic and thermal Free Energies -1702.776837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2571 1.3660 0.0013 1.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7159 -83.9736 -91.8700 1.6427 -0.0045 0.0037

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