GENERAL INFO

Title: /vacuum/complexes h2sircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 8 Ir 1 O 1 P 2 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: -1303.28166422 Eh
Zero-point correction 0.084262 Eh
Thermal correction to Energy 0.096446 Eh
Thermal correction to Enthalpy 0.097391 Eh
Thermal correction to Gibbs Free Energy 0.041988 Eh
Sum of electronic and zero-point Energies -1303.197402 Eh
Sum of electronic and thermal Energies -1303.185218 Eh
Sum of electronic and thermal Enthalpies -1303.184274 Eh
Sum of electronic and thermal Free Energies -1303.239676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4530 -4.1073 0.0006 4.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2673 -62.9571 -72.6680 2.2820 0.0002 -0.0004

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