GENERAL INFO

Title: 000243605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10I2OS
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: -730.274808398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4760 0.4239 1.2439 1.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0831 -100.4655 -98.6689 0.9002 1.3860 2.8045

JOB |

Energies

Energy Value Units
SCF Done: -730.274796586 Eh
Zero-point correction 0.151669 Eh
Thermal correction to Energy 0.163319 Eh
Thermal correction to Enthalpy 0.164263 Eh
Thermal correction to Gibbs Free Energy 0.109506 Eh
Sum of electronic and zero-point Energies -730.123128 Eh
Sum of electronic and thermal Energies -730.111478 Eh
Sum of electronic and thermal Enthalpies -730.110534 Eh
Sum of electronic and thermal Free Energies -730.165290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3366 0.3317 1.3157 1.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8151 -100.0761 -98.1135 0.1130 1.9781 3.5534

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