GENERAL INFO

Title: /vacuum/complexes tiofenotame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 8 H 16 S 1 Ta 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: -769.430395323 Eh
Zero-point correction 0.213037 Eh
Thermal correction to Energy 0.226829 Eh
Thermal correction to Enthalpy 0.227773 Eh
Thermal correction to Gibbs Free Energy 0.173839 Eh
Sum of electronic and zero-point Energies -769.217358 Eh
Sum of electronic and thermal Energies -769.203566 Eh
Sum of electronic and thermal Enthalpies -769.202622 Eh
Sum of electronic and thermal Free Energies -769.256557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8488 -0.2849 -0.0335 5.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1421 -77.5273 -76.1851 2.1430 0.0494 -0.0343

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