GENERAL INFO

Title: 000142649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -488.489643509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1297 2.1578 0.0019 3.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0902 -47.7878 -48.7145 -1.2971 -0.0106 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -488.489637779 Eh
Zero-point correction 0.064833 Eh
Thermal correction to Energy 0.071111 Eh
Thermal correction to Enthalpy 0.072055 Eh
Thermal correction to Gibbs Free Energy 0.031333 Eh
Sum of electronic and zero-point Energies -488.424804 Eh
Sum of electronic and thermal Energies -488.418527 Eh
Sum of electronic and thermal Enthalpies -488.417583 Eh
Sum of electronic and thermal Free Energies -488.458305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0877 2.1985 -0.0004 3.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9715 -47.2275 -48.7144 4.3311 -0.0103 0.0086

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