GENERAL INFO

Title: 000234224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11IO5S
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: -1057.89950984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7944 0.2330 3.3619 3.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6444 -107.4093 -100.6066 -8.7059 -7.8714 2.4820

JOB |

Energies

Energy Value Units
SCF Done: -1057.89941979 Eh
Zero-point correction 0.181209 Eh
Thermal correction to Energy 0.196260 Eh
Thermal correction to Enthalpy 0.197204 Eh
Thermal correction to Gibbs Free Energy 0.136562 Eh
Sum of electronic and zero-point Energies -1057.718211 Eh
Sum of electronic and thermal Energies -1057.703160 Eh
Sum of electronic and thermal Enthalpies -1057.702216 Eh
Sum of electronic and thermal Free Energies -1057.762858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9340 -0.0504 3.2916 3.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2636 -102.0164 -101.1091 -3.0491 7.4266 -4.4259

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