GENERAL INFO

Title: 000284442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12INO4S
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: -1342.39737729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2667 -4.4437 0.0012 6.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1687 -162.0695 -144.8050 -41.1924 -0.0182 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -1342.39740972 Eh
Zero-point correction 0.234286 Eh
Thermal correction to Energy 0.254583 Eh
Thermal correction to Enthalpy 0.255527 Eh
Thermal correction to Gibbs Free Energy 0.180360 Eh
Sum of electronic and zero-point Energies -1342.163124 Eh
Sum of electronic and thermal Energies -1342.142827 Eh
Sum of electronic and thermal Enthalpies -1342.141883 Eh
Sum of electronic and thermal Free Energies -1342.217050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4927 4.2150 -0.0049 6.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6653 -159.1948 -144.8049 45.6235 -0.0120 0.0151

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