GENERAL INFO

Title: /vacuum/complexes scnmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Mn 1 N 1 O 3 S 1
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -820.982197897 Eh
Zero-point correction 0.020299 Eh
Thermal correction to Energy 0.028054 Eh
Thermal correction to Enthalpy 0.028998 Eh
Thermal correction to Gibbs Free Energy -0.013486 Eh
Sum of electronic and zero-point Energies -820.961898 Eh
Sum of electronic and thermal Energies -820.954144 Eh
Sum of electronic and thermal Enthalpies -820.953200 Eh
Sum of electronic and thermal Free Energies -820.995684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 2.5081 0.0000 2.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5779 -62.1446 -56.5262 5.9954 0.0000 0.0000

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