GENERAL INFO

Title: /vacuum/complexes h2smno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Mn 1 O 3 S 1
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: -729.021067034 Eh
Zero-point correction 0.029724 Eh
Thermal correction to Energy 0.036267 Eh
Thermal correction to Enthalpy 0.037211 Eh
Thermal correction to Gibbs Free Energy -0.001513 Eh
Sum of electronic and zero-point Energies -728.991343 Eh
Sum of electronic and thermal Energies -728.984800 Eh
Sum of electronic and thermal Enthalpies -728.983856 Eh
Sum of electronic and thermal Free Energies -729.022580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6389 0.0000 1.2907 5.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2185 -39.1494 -41.0147 0.0000 -3.4254 0.0000

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