GENERAL INFO

Title: /vacuum/complexes h2scrh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 12 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: -868.048854350 Eh
Zero-point correction 0.143007 Eh
Thermal correction to Energy 0.160518 Eh
Thermal correction to Enthalpy 0.161462 Eh
Thermal correction to Gibbs Free Energy 0.099155 Eh
Sum of electronic and zero-point Energies -867.905848 Eh
Sum of electronic and thermal Energies -867.888337 Eh
Sum of electronic and thermal Enthalpies -867.887393 Eh
Sum of electronic and thermal Free Energies -867.949699 Eh

Spin

S^2

S**2 before annihilation = 2.0077

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3285 0.1721 -0.8457 2.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1739 -20.0711 -25.1230 -0.1990 2.9758 -0.5169

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