GENERAL INFO

Title: 1-2-3S_5CN_10X_B12I7SCN_1-_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314983
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB12I7NS
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2874.61098713 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8187 -3.4243 -3.4280 4.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.7615 -333.4028 -299.7574 -5.6958 -0.3003 -11.9037

JOB |

Energies

Energy Value Units
SCF Done: -2874.61098713 Eh
Zero-point correction 0.069609 Eh
Thermal correction to Energy 0.093591 Eh
Thermal correction to Enthalpy 0.094535 Eh
Thermal correction to Gibbs Free Energy 0.008383 Eh
Sum of electronic and zero-point Energies -2874.541378 Eh
Sum of electronic and thermal Energies -2874.517396 Eh
Sum of electronic and thermal Enthalpies -2874.516452 Eh
Sum of electronic and thermal Free Energies -2874.602605 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8187 -3.4243 -3.4280 4.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.7615 -333.4028 -299.7574 -5.6958 -0.3003 -11.9037

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