GENERAL INFO

Title: /vacuum/complexes tiofenooso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 O 3 Os 1 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.565922009 Eh
Zero-point correction 0.075975 Eh
Thermal correction to Energy 0.085937 Eh
Thermal correction to Enthalpy 0.086882 Eh
Thermal correction to Gibbs Free Energy 0.037855 Eh
Sum of electronic and zero-point Energies -868.489947 Eh
Sum of electronic and thermal Energies -868.479985 Eh
Sum of electronic and thermal Enthalpies -868.479040 Eh
Sum of electronic and thermal Free Energies -868.528067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0949 0.0001 -0.5841 10.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3625 -55.3637 -63.4640 -0.0010 3.8740 0.0026

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