GENERAL INFO

Title: 000265924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO3S
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: -1107.86501509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4025 5.3754 -0.2175 5.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1805 -119.1806 -94.1634 -16.2394 -6.7812 1.0922

JOB |

Energies

Energy Value Units
SCF Done: -1107.86500368 Eh
Zero-point correction 0.291871 Eh
Thermal correction to Energy 0.307569 Eh
Thermal correction to Enthalpy 0.308514 Eh
Thermal correction to Gibbs Free Energy 0.247755 Eh
Sum of electronic and zero-point Energies -1107.573133 Eh
Sum of electronic and thermal Energies -1107.557434 Eh
Sum of electronic and thermal Enthalpies -1107.556490 Eh
Sum of electronic and thermal Free Energies -1107.617249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0272 4.8912 1.2707 5.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3536 -113.2836 -95.2050 13.5713 -1.5609 -6.6111

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