GENERAL INFO

Title: 000232623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O4S
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: -1353.59620521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3983 0.5370 3.8984 5.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5357 -138.0081 -136.6099 -10.5309 -7.8211 -6.8628

JOB |

Energies

Energy Value Units
SCF Done: -1353.59609304 Eh
Zero-point correction 0.344977 Eh
Thermal correction to Energy 0.368910 Eh
Thermal correction to Enthalpy 0.369854 Eh
Thermal correction to Gibbs Free Energy 0.288178 Eh
Sum of electronic and zero-point Energies -1353.251116 Eh
Sum of electronic and thermal Energies -1353.227183 Eh
Sum of electronic and thermal Enthalpies -1353.226239 Eh
Sum of electronic and thermal Free Energies -1353.307915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5409 1.8290 3.3396 5.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7322 -136.5497 -136.2893 -6.2995 -9.5434 -5.8117

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