GENERAL INFO

Title: 000260811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159242
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: -1184.01613216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4335 -5.8263 -1.1046 6.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6027 -123.4535 -115.0959 -1.9736 -0.1328 -2.1834

JOB |

Energies

Energy Value Units
SCF Done: -1184.01613289 Eh
Zero-point correction 0.294922 Eh
Thermal correction to Energy 0.316160 Eh
Thermal correction to Enthalpy 0.317104 Eh
Thermal correction to Gibbs Free Energy 0.243551 Eh
Sum of electronic and zero-point Energies -1183.721211 Eh
Sum of electronic and thermal Energies -1183.699973 Eh
Sum of electronic and thermal Enthalpies -1183.699029 Eh
Sum of electronic and thermal Free Energies -1183.772582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4344 5.8964 -0.6300 6.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2315 -122.9137 -114.6948 -2.8264 0.3580 0.9454

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