GENERAL INFO

Title: /vacuum/complexes ncsptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 F 5 N 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1109.77824644 Eh
Zero-point correction 0.020567 Eh
Thermal correction to Energy 0.031893 Eh
Thermal correction to Enthalpy 0.032837 Eh
Thermal correction to Gibbs Free Energy -0.018698 Eh
Sum of electronic and zero-point Energies -1109.757680 Eh
Sum of electronic and thermal Energies -1109.746353 Eh
Sum of electronic and thermal Enthalpies -1109.745409 Eh
Sum of electronic and thermal Free Energies -1109.796944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2429 -0.0014 -0.0010 2.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6651 -96.1071 -96.1066 0.0015 0.0016 0.0000

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