GENERAL INFO

Title: /B12I8SCN_TyrPro_1_ B12I8SCN_TypPro_020,6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328450
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: -4127.35906372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3066 -0.1058 -8.3755 9.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-574.4588 -506.3760 -497.0063 -20.8440 14.6168 -0.5229

JOB |

Energies

Energy Value Units
SCF Done: -4127.35906372 Eh
Zero-point correction 0.374189 Eh
Thermal correction to Energy 0.419109 Eh
Thermal correction to Enthalpy 0.420053 Eh
Thermal correction to Gibbs Free Energy 0.288743 Eh
Sum of electronic and zero-point Energies -4126.984874 Eh
Sum of electronic and thermal Energies -4126.939954 Eh
Sum of electronic and thermal Enthalpies -4126.939010 Eh
Sum of electronic and thermal Free Energies -4127.070321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3066 -0.1058 -8.3755 9.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-574.4588 -506.3760 -497.0063 -20.8440 14.6168 -0.5229

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