GENERAL INFO

Title: /vacuum/complexes tiofenomno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Mn 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -882.659986729 Eh
Zero-point correction 0.078138 Eh
Thermal correction to Energy 0.087536 Eh
Thermal correction to Enthalpy 0.088480 Eh
Thermal correction to Gibbs Free Energy 0.041779 Eh
Sum of electronic and zero-point Energies -882.581849 Eh
Sum of electronic and thermal Energies -882.572451 Eh
Sum of electronic and thermal Enthalpies -882.571506 Eh
Sum of electronic and thermal Free Energies -882.618208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6138 -0.0008 -0.5614 5.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6066 -54.6048 -62.0077 0.0007 -3.0894 0.0007

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