GENERAL INFO

Title: ch3hcooo-s-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66999
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4O3S
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -702.667897012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3193 -21.5979 -2.3003 21.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5773 -150.6986 -65.0557 5.4409 -4.7633 6.2464

JOB |

Energies

Energy Value Units
SCF Done: -702.667897012 Eh
Zero-point correction 0.061997 Eh
Thermal correction to Energy 0.069678 Eh
Thermal correction to Enthalpy 0.070622 Eh
Thermal correction to Gibbs Free Energy 0.028327 Eh
Sum of electronic and zero-point Energies -702.605900 Eh
Sum of electronic and thermal Energies -702.598219 Eh
Sum of electronic and thermal Enthalpies -702.597275 Eh
Sum of electronic and thermal Free Energies -702.639570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3193 -21.5979 -2.3003 21.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5773 -150.6986 -65.0557 5.4409 -4.7633 6.2464

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