GENERAL INFO

Title: 000211734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO3S2
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: -1619.01465206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2559 0.9890 -0.5357 2.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6406 -140.7228 -132.8578 9.5929 5.7330 -4.4597

JOB |

Energies

Energy Value Units
SCF Done: -1619.01465482 Eh
Zero-point correction 0.286247 Eh
Thermal correction to Energy 0.307251 Eh
Thermal correction to Enthalpy 0.308195 Eh
Thermal correction to Gibbs Free Energy 0.233859 Eh
Sum of electronic and zero-point Energies -1618.728408 Eh
Sum of electronic and thermal Energies -1618.707404 Eh
Sum of electronic and thermal Enthalpies -1618.706460 Eh
Sum of electronic and thermal Free Energies -1618.780796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4145 -0.4319 0.5834 2.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1359 -136.0861 -132.1954 -16.4621 -4.1023 -2.8906

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