GENERAL INFO

Title: 000299295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO2S2
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: -1508.20735330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1506 2.0284 -0.4731 2.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5206 -128.1109 -125.3815 -4.9103 2.9249 -0.6876

JOB |

Energies

Energy Value Units
SCF Done: -1508.20730675 Eh
Zero-point correction 0.322203 Eh
Thermal correction to Energy 0.340842 Eh
Thermal correction to Enthalpy 0.341786 Eh
Thermal correction to Gibbs Free Energy 0.276103 Eh
Sum of electronic and zero-point Energies -1507.885104 Eh
Sum of electronic and thermal Energies -1507.866465 Eh
Sum of electronic and thermal Enthalpies -1507.865521 Eh
Sum of electronic and thermal Free Energies -1507.931203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2936 -1.8976 0.6249 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8814 -127.3514 -125.6429 6.6859 -2.6950 -0.2929

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