GENERAL INFO

Title: /vacuum/complexes tiofenoyh2o5_newfix2freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 14 O 5 S 1 Y 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 3 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -972.659836838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3862 -0.1351 1.9131 9.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
5.1882 -30.0818 -40.1420 -0.5913 -7.4425 0.2285

JOB |

Energies

Energy Value Units
SCF Done: -972.659836838 Eh
Zero-point correction 0.191286 Eh
Thermal correction to Energy 0.211585 Eh
Thermal correction to Enthalpy 0.212529 Eh
Thermal correction to Gibbs Free Energy 0.138756 Eh
Sum of electronic and zero-point Energies -972.468551 Eh
Sum of electronic and thermal Energies -972.448252 Eh
Sum of electronic and thermal Enthalpies -972.447308 Eh
Sum of electronic and thermal Free Energies -972.521081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3862 -0.1351 1.9131 9.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
5.1883 -30.0818 -40.1420 -0.5913 -7.4425 0.2285

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