GENERAL INFO

Title: 000247212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3S
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: -1183.98454433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3826 -5.0089 -0.7249 6.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9035 -120.3674 -117.4861 -2.7151 -7.6971 -5.7700

JOB |

Energies

Energy Value Units
SCF Done: -1183.98450806 Eh
Zero-point correction 0.300932 Eh
Thermal correction to Energy 0.319551 Eh
Thermal correction to Enthalpy 0.320495 Eh
Thermal correction to Gibbs Free Energy 0.252940 Eh
Sum of electronic and zero-point Energies -1183.683576 Eh
Sum of electronic and thermal Energies -1183.664957 Eh
Sum of electronic and thermal Enthalpies -1183.664013 Eh
Sum of electronic and thermal Free Energies -1183.731568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1345 1.8464 -4.8807 6.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4563 -119.4882 -119.0573 7.6453 0.8632 5.8217

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