GENERAL INFO

Title: 000220946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8INO2S
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: -961.464379091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5080 -4.9139 3.2469 8.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7372 -108.7213 -106.3879 -8.2284 -0.9203 5.2579

JOB |

Energies

Energy Value Units
SCF Done: -961.464335889 Eh
Zero-point correction 0.148940 Eh
Thermal correction to Energy 0.163706 Eh
Thermal correction to Enthalpy 0.164650 Eh
Thermal correction to Gibbs Free Energy 0.102766 Eh
Sum of electronic and zero-point Energies -961.315396 Eh
Sum of electronic and thermal Energies -961.300630 Eh
Sum of electronic and thermal Enthalpies -961.299686 Eh
Sum of electronic and thermal Free Energies -961.361570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1965 -7.5013 -1.7803 8.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0757 -120.8753 -104.1230 -4.6086 -6.5457 -3.0587

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