GENERAL INFO

Title: cisd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315342
Program: Gaussian 16 ES64L-G16RevC.02
Author: Phung, Quan
Formula: C36H35N2O3PS
Calculation type: Geometry optimization Minimum
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: -2466.45635920 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1310 -16.1019 16.2469 22.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3389 -294.1162 -299.3217 -5.1948 -3.1039 42.8617

JOB |

Energies

Energy Value Units
SCF Done: -2466.45635920 Eh
Zero-point correction 0.633009 Eh
Thermal correction to Energy 0.672682 Eh
Thermal correction to Enthalpy 0.673627 Eh
Thermal correction to Gibbs Free Energy 0.557171 Eh
Sum of electronic and zero-point Energies -2465.823350 Eh
Sum of electronic and thermal Energies -2465.783677 Eh
Sum of electronic and thermal Enthalpies -2465.782733 Eh
Sum of electronic and thermal Free Energies -2465.899188 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1310 -16.1019 16.2469 22.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3393 -294.1164 -299.3217 -5.1948 -3.1039 42.8617

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