GENERAL INFO

Title: /vacuum/complexes scnptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 N 1 P 1 Pt 1 S 1
Calculation type: Single point TS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -953.717826825 Eh
Zero-point correction 0.036989 Eh
Thermal correction to Energy 0.044881 Eh
Thermal correction to Enthalpy 0.045826 Eh
Thermal correction to Gibbs Free Energy 0.000421 Eh
Sum of electronic and zero-point Energies -953.680838 Eh
Sum of electronic and thermal Energies -953.672945 Eh
Sum of electronic and thermal Enthalpies -953.672001 Eh
Sum of electronic and thermal Free Energies -953.717405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9222 8.1677 0.0000 8.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7174 -102.1731 -69.8637 -2.1343 0.0000 0.0000

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