GENERAL INFO

Title: 000226008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO5S
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: -1373.67637727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2793 -1.6044 1.8445 6.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3670 -141.6839 -132.2324 -6.7224 -5.8071 -2.1601

JOB |

Energies

Energy Value Units
SCF Done: -1373.67635181 Eh
Zero-point correction 0.337643 Eh
Thermal correction to Energy 0.359245 Eh
Thermal correction to Enthalpy 0.360189 Eh
Thermal correction to Gibbs Free Energy 0.286837 Eh
Sum of electronic and zero-point Energies -1373.338709 Eh
Sum of electronic and thermal Energies -1373.317107 Eh
Sum of electronic and thermal Enthalpies -1373.316162 Eh
Sum of electronic and thermal Free Energies -1373.389515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5096 -1.6085 0.6567 6.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2768 -136.7935 -136.6276 -5.2040 -8.2711 -4.4800

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