GENERAL INFO

Title: /OPTFREQ TS_C2C3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1070
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 69 H 13 N 1 O 2 S 1
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3240.51321170 Eh

Spin

S^2

S**2 before annihilation = 0.5811

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1262 -0.3325 2.0615 5.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.0660 -413.6696 -421.4327 -8.4540 21.5980 -2.3749

JOB |

Energies

Energy Value Units
SCF Done: -3240.51321170 Eh
Zero-point correction 0.584455 Eh
Thermal correction to Energy 0.619217 Eh
Thermal correction to Enthalpy 0.620161 Eh
Thermal correction to Gibbs Free Energy 0.525679 Eh
Sum of electronic and zero-point Energies -3239.928756 Eh
Sum of electronic and thermal Energies -3239.893995 Eh
Sum of electronic and thermal Enthalpies -3239.893050 Eh
Sum of electronic and thermal Free Energies -3239.987533 Eh

Spin

S^2

S**2 before annihilation = 0.5811

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9760 -0.3751 2.0973 5.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.6855 -413.6007 -421.3708 -8.7986 21.6462 -2.3986

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