GENERAL INFO

Title: C-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215626
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula: C2H6NOS3
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1403.64215555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3355 -5.1057 -0.1658 5.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2480 -75.6191 -71.0951 1.2243 1.3898 -0.9187

JOB |

Energies

Energy Value Units
SCF Done: -1403.64215555 Eh
Zero-point correction 0.085490 Eh
Thermal correction to Energy 0.095324 Eh
Thermal correction to Enthalpy 0.096268 Eh
Thermal correction to Gibbs Free Energy 0.049137 Eh
Sum of electronic and zero-point Energies -1403.556666 Eh
Sum of electronic and thermal Energies -1403.546832 Eh
Sum of electronic and thermal Enthalpies -1403.545888 Eh
Sum of electronic and thermal Free Energies -1403.593019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3355 -5.1057 -0.1658 5.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2480 -75.6191 -71.0951 1.2243 1.3898 -0.9187

JOB |

Energies

Energy Value Units
SCF Done: -1403.64714993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9020 -3.1967 0.0519 3.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7945 -76.2150 -69.4512 2.6499 3.7999 -1.9080

JOB |

Energies

Energy Value Units
SCF Done: -1403.64714993 Eh
Zero-point correction 0.084948 Eh
Thermal correction to Energy 0.095184 Eh
Thermal correction to Enthalpy 0.096128 Eh
Thermal correction to Gibbs Free Energy 0.047793 Eh
Sum of electronic and zero-point Energies -1403.562202 Eh
Sum of electronic and thermal Energies -1403.551966 Eh
Sum of electronic and thermal Enthalpies -1403.551021 Eh
Sum of electronic and thermal Free Energies -1403.599357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9020 -3.1967 0.0519 3.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7945 -76.2150 -69.4512 2.6499 3.7999 -1.9080

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