GENERAL INFO

Title: 000290818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NOS3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1714.44757057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0648 1.6559 0.7464 2.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4330 -115.5107 -110.7126 6.4035 -2.4507 -4.0927

JOB |

Energies

Energy Value Units
SCF Done: -1714.44749773 Eh
Zero-point correction 0.251185 Eh
Thermal correction to Energy 0.270295 Eh
Thermal correction to Enthalpy 0.271239 Eh
Thermal correction to Gibbs Free Energy 0.201665 Eh
Sum of electronic and zero-point Energies -1714.196313 Eh
Sum of electronic and thermal Energies -1714.177203 Eh
Sum of electronic and thermal Enthalpies -1714.176259 Eh
Sum of electronic and thermal Free Energies -1714.245833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7328 0.8534 0.8362 2.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6580 -118.4970 -111.0907 0.5049 -3.3961 -2.1680

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