GENERAL INFO

Title: cisc-cisd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315346
Program: Gaussian 16 ES64L-G16RevC.02
Author: Phung, Quan
Formula: C36H35N2O3PS
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2466.45195323 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2232 -15.8365 15.3902 22.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8252 -297.9950 -295.0292 13.6013 -12.3656 43.5064

JOB |

Energies

Energy Value Units
SCF Done: -2466.45195323 Eh
Zero-point correction 0.632437 Eh
Thermal correction to Energy 0.671524 Eh
Thermal correction to Enthalpy 0.672468 Eh
Thermal correction to Gibbs Free Energy 0.556874 Eh
Sum of electronic and zero-point Energies -2465.819516 Eh
Sum of electronic and thermal Energies -2465.780429 Eh
Sum of electronic and thermal Enthalpies -2465.779485 Eh
Sum of electronic and thermal Free Energies -2465.895079 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2232 -15.8365 15.3902 22.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8250 -297.9948 -295.0292 13.6013 -12.3656 43.5064

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