GENERAL INFO

Title: 000217437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO4S2
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: -1697.55848762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9963 1.3488 2.8925 7.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6328 -143.2565 -148.6465 30.2177 1.8618 -4.2494

JOB |

Energies

Energy Value Units
SCF Done: -1697.55848457 Eh
Zero-point correction 0.352283 Eh
Thermal correction to Energy 0.377471 Eh
Thermal correction to Enthalpy 0.378415 Eh
Thermal correction to Gibbs Free Energy 0.290971 Eh
Sum of electronic and zero-point Energies -1697.206202 Eh
Sum of electronic and thermal Energies -1697.181013 Eh
Sum of electronic and thermal Enthalpies -1697.180069 Eh
Sum of electronic and thermal Free Energies -1697.267514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2083 2.6766 -0.1053 7.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8372 -147.5241 -141.0566 -8.8156 -26.4708 1.4280

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