GENERAL INFO

Title: cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315344
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: -2466.45241788 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -15.4257 16.5703 22.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3843 -289.9404 -300.0352 -0.0090 0.0042 42.2227

JOB |

Energies

Energy Value Units
SCF Done: -2466.45241788 Eh
Zero-point correction 0.632948 Eh
Thermal correction to Energy 0.672677 Eh
Thermal correction to Enthalpy 0.673621 Eh
Thermal correction to Gibbs Free Energy 0.556967 Eh
Sum of electronic and zero-point Energies -2465.819470 Eh
Sum of electronic and thermal Energies -2465.779741 Eh
Sum of electronic and thermal Enthalpies -2465.778797 Eh
Sum of electronic and thermal Free Energies -2465.895451 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -15.4257 16.5703 22.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3845 -289.9405 -300.0353 -0.0090 0.0042 42.2227

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