GENERAL INFO

Title: 000145105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 I 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -449.250444651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7599 1.3744 0.0000 2.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4125 -41.2199 -42.7668 0.4075 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -449.250521338 Eh
Zero-point correction 0.038130 Eh
Thermal correction to Energy 0.042829 Eh
Thermal correction to Enthalpy 0.043773 Eh
Thermal correction to Gibbs Free Energy 0.008327 Eh
Sum of electronic and zero-point Energies -449.212391 Eh
Sum of electronic and thermal Energies -449.207693 Eh
Sum of electronic and thermal Enthalpies -449.206749 Eh
Sum of electronic and thermal Free Energies -449.242195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7337 -1.4067 0.0000 2.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6295 -33.4465 -42.7659 2.7616 0.0000 0.0000

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