GENERAL INFO

Title: D-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215620
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula: C2H7NOS3
Calculation type: Geometry optimization TS
Method(s): RM062X
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: -1404.12107474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0691 -1.2861 4.2463 4.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9640 -61.7039 -64.9245 -8.1482 -2.9237 -0.4125

JOB |

Energies

Energy Value Units
SCF Done: -1404.12107474 Eh
Zero-point correction 0.097717 Eh
Thermal correction to Energy 0.107896 Eh
Thermal correction to Enthalpy 0.108840 Eh
Thermal correction to Gibbs Free Energy 0.060352 Eh
Sum of electronic and zero-point Energies -1404.023358 Eh
Sum of electronic and thermal Energies -1404.013179 Eh
Sum of electronic and thermal Enthalpies -1404.012235 Eh
Sum of electronic and thermal Free Energies -1404.060723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0691 -1.2861 4.2463 4.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9640 -61.7039 -64.9245 -8.1483 -2.9237 -0.4125

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