GENERAL INFO

Title: /vacuum/complexes scnptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 F 5 N 1 Pt 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: -1109.76932905 Eh
Zero-point correction 0.019553 Eh
Thermal correction to Energy 0.031260 Eh
Thermal correction to Enthalpy 0.032204 Eh
Thermal correction to Gibbs Free Energy -0.020927 Eh
Sum of electronic and zero-point Energies -1109.749776 Eh
Sum of electronic and thermal Energies -1109.738069 Eh
Sum of electronic and thermal Enthalpies -1109.737125 Eh
Sum of electronic and thermal Free Energies -1109.790256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3590 2.3284 -0.0127 2.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8436 -96.8174 -95.9768 7.4618 -0.0402 -0.0065

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