GENERAL INFO

Title: 000248736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19I3N2S3
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: -2300.27366984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7760 0.7514 -1.8228 3.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.8362 -272.3581 -253.2009 -5.3747 4.5889 12.6684

JOB |

Energies

Energy Value Units
SCF Done: -2300.27353731 Eh
Zero-point correction 0.366162 Eh
Thermal correction to Energy 0.398748 Eh
Thermal correction to Enthalpy 0.399692 Eh
Thermal correction to Gibbs Free Energy 0.288643 Eh
Sum of electronic and zero-point Energies -2299.907376 Eh
Sum of electronic and thermal Energies -2299.874789 Eh
Sum of electronic and thermal Enthalpies -2299.873845 Eh
Sum of electronic and thermal Free Energies -2299.984894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8646 -0.7830 1.6642 3.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8557 -276.0309 -248.8221 7.5206 -3.1348 6.9355

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