GENERAL INFO

Title: 000100339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 I 1 N 1 O 1 S 2
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: -1283.31341561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5095 1.2843 -0.5365 2.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4933 -117.6284 -109.6147 -7.4024 2.8471 10.6205

JOB |

Energies

Energy Value Units
SCF Done: -1283.31342167 Eh
Zero-point correction 0.128814 Eh
Thermal correction to Energy 0.141812 Eh
Thermal correction to Enthalpy 0.142756 Eh
Thermal correction to Gibbs Free Energy 0.085740 Eh
Sum of electronic and zero-point Energies -1283.184608 Eh
Sum of electronic and thermal Energies -1283.171610 Eh
Sum of electronic and thermal Enthalpies -1283.170666 Eh
Sum of electronic and thermal Free Energies -1283.227682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4242 -1.4525 0.2782 2.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1688 -120.4342 -105.0725 11.1825 -1.9599 7.0442

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