GENERAL INFO

Title: /vacuum/complexes tiofenohgi2_newfix2freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 I 2 Hg 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -729.482704121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7967 1.6406 0.0000 1.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2520 -95.4230 -103.7483 -2.6697 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -729.482704121 Eh
Zero-point correction 0.068040 Eh
Thermal correction to Energy 0.077588 Eh
Thermal correction to Enthalpy 0.078533 Eh
Thermal correction to Gibbs Free Energy 0.024181 Eh
Sum of electronic and zero-point Energies -729.414664 Eh
Sum of electronic and thermal Energies -729.405116 Eh
Sum of electronic and thermal Enthalpies -729.404171 Eh
Sum of electronic and thermal Free Energies -729.458524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7967 1.6406 0.0000 1.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2520 -95.4230 -103.7483 -2.6697 0.0000 0.0000

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