GENERAL INFO

Title: /vacuum/complexes brmosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Br 1 Mo 1 S 3
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: -1278.09114108 Eh
Zero-point correction 0.029433 Eh
Thermal correction to Energy 0.038437 Eh
Thermal correction to Enthalpy 0.039381 Eh
Thermal correction to Gibbs Free Energy -0.007164 Eh
Sum of electronic and zero-point Energies -1278.061709 Eh
Sum of electronic and thermal Energies -1278.052704 Eh
Sum of electronic and thermal Enthalpies -1278.051760 Eh
Sum of electronic and thermal Free Energies -1278.098305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0954 -0.5508 0.0002 2.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3259 -76.6478 -83.8751 -1.1838 0.0019 0.0005

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