GENERAL INFO

Title: /vacuum/complexes smeauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Au 1 P 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -917.087551124 Eh
Zero-point correction 0.066549 Eh
Thermal correction to Energy 0.074705 Eh
Thermal correction to Enthalpy 0.075650 Eh
Thermal correction to Gibbs Free Energy 0.030259 Eh
Sum of electronic and zero-point Energies -917.021003 Eh
Sum of electronic and thermal Energies -917.012846 Eh
Sum of electronic and thermal Enthalpies -917.011902 Eh
Sum of electronic and thermal Free Energies -917.057292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0536 2.3758 -0.0001 6.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7606 -58.5672 -60.4206 -3.3976 -0.0003 -0.0001

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