GENERAL INFO

Title: 000289111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3S
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: -1183.01268380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6277 1.9272 1.0872 2.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6302 -110.9422 -117.0716 -12.8025 -11.0219 -6.0428

JOB |

Energies

Energy Value Units
SCF Done: -1183.01268633 Eh
Zero-point correction 0.278244 Eh
Thermal correction to Energy 0.297824 Eh
Thermal correction to Enthalpy 0.298768 Eh
Thermal correction to Gibbs Free Energy 0.226219 Eh
Sum of electronic and zero-point Energies -1182.734443 Eh
Sum of electronic and thermal Energies -1182.714863 Eh
Sum of electronic and thermal Enthalpies -1182.713918 Eh
Sum of electronic and thermal Free Energies -1182.786467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5917 -2.1183 0.6718 2.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1239 -114.2960 -113.8264 -15.5867 9.2415 6.4026

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