GENERAL INFO

Title: /vacuum/complexes shrhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 11 O 5 Rh 1 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -890.957645666 Eh
Zero-point correction 0.138004 Eh
Thermal correction to Energy 0.152732 Eh
Thermal correction to Enthalpy 0.153677 Eh
Thermal correction to Gibbs Free Energy 0.098587 Eh
Sum of electronic and zero-point Energies -890.819641 Eh
Sum of electronic and thermal Energies -890.804913 Eh
Sum of electronic and thermal Enthalpies -890.803969 Eh
Sum of electronic and thermal Free Energies -890.859058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5320 -0.3340 0.7282 3.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8955 -30.3875 -29.3512 1.9652 -0.6725 0.0591

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