GENERAL INFO

Title: 000109881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 1 O 3 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1579.99472114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4876 6.4900 0.3063 7.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6697 -81.8283 -122.8359 -1.2999 14.0780 5.0232

JOB |

Energies

Energy Value Units
SCF Done: -1579.99469466 Eh
Zero-point correction 0.269548 Eh
Thermal correction to Energy 0.289032 Eh
Thermal correction to Enthalpy 0.289976 Eh
Thermal correction to Gibbs Free Energy 0.219573 Eh
Sum of electronic and zero-point Energies -1579.725146 Eh
Sum of electronic and thermal Energies -1579.705663 Eh
Sum of electronic and thermal Enthalpies -1579.704719 Eh
Sum of electronic and thermal Free Energies -1579.775122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8486 -2.8432 0.0171 9.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5147 -82.4778 -126.3350 -0.2830 -9.4315 -2.3868

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