GENERAL INFO

Title: /vacuum/complexes tiofenozrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 13 O 3 S 1 Zr 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: -945.458444246 Eh
Zero-point correction 0.193407 Eh
Thermal correction to Energy 0.211479 Eh
Thermal correction to Enthalpy 0.212423 Eh
Thermal correction to Gibbs Free Energy 0.141607 Eh
Sum of electronic and zero-point Energies -945.265038 Eh
Sum of electronic and thermal Energies -945.246966 Eh
Sum of electronic and thermal Enthalpies -945.246022 Eh
Sum of electronic and thermal Free Energies -945.316837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9800 1.1640 0.0002 2.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5345 -75.9031 -73.5664 -0.3698 0.0003 0.0016

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