GENERAL INFO

Title: 000299240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188229
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: -1182.95857476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9839 -0.9346 1.5363 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3113 -105.2797 -114.7535 -6.8069 13.1150 2.8919

JOB |

Energies

Energy Value Units
SCF Done: -1182.95858196 Eh
Zero-point correction 0.278759 Eh
Thermal correction to Energy 0.297478 Eh
Thermal correction to Enthalpy 0.298423 Eh
Thermal correction to Gibbs Free Energy 0.230459 Eh
Sum of electronic and zero-point Energies -1182.679823 Eh
Sum of electronic and thermal Energies -1182.661103 Eh
Sum of electronic and thermal Enthalpies -1182.660159 Eh
Sum of electronic and thermal Free Energies -1182.728123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1026 -1.1468 1.2931 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0128 -109.2231 -112.4296 -8.6170 10.5255 5.7593

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