GENERAL INFO

Title: /B12I8SCN_TyrPro_1_ B12I8SCN_TypPro_031,7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328449
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C15H17B12I8N3O4S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4127.35492707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4393 -5.3549 1.0568 6.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-557.8057 -500.8855 -497.1591 25.8963 3.4530 3.9092

JOB |

Energies

Energy Value Units
SCF Done: -4127.35492707 Eh
Zero-point correction 0.374267 Eh
Thermal correction to Energy 0.419760 Eh
Thermal correction to Enthalpy 0.420704 Eh
Thermal correction to Gibbs Free Energy 0.287299 Eh
Sum of electronic and zero-point Energies -4126.980661 Eh
Sum of electronic and thermal Energies -4126.935168 Eh
Sum of electronic and thermal Enthalpies -4126.934223 Eh
Sum of electronic and thermal Free Energies -4127.067628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4393 -5.3549 1.0568 6.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-557.8057 -500.8855 -497.1591 25.8963 3.4530 3.9092

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