GENERAL INFO

Title: /vacuum/complexes tiofenocrh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 14 Cr 1 O 5 S 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1021.68186270 Eh
Zero-point correction 0.193079 Eh
Thermal correction to Energy 0.212784 Eh
Thermal correction to Enthalpy 0.213728 Eh
Thermal correction to Gibbs Free Energy 0.144958 Eh
Sum of electronic and zero-point Energies -1021.488784 Eh
Sum of electronic and thermal Energies -1021.469079 Eh
Sum of electronic and thermal Enthalpies -1021.468135 Eh
Sum of electronic and thermal Free Energies -1021.536905 Eh

Spin

S^2

S**2 before annihilation = 2.0108

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4492 0.0135 2.5302 6.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7095 -43.7834 -48.9364 -0.9878 6.1137 -0.0121

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