GENERAL INFO

Title: 000214232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3S
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: -1261.30758275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4595 3.0597 -2.8491 5.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3119 -132.2432 -136.8334 10.5859 -28.8217 -4.1356

JOB |

Energies

Energy Value Units
SCF Done: -1261.30753910 Eh
Zero-point correction 0.333365 Eh
Thermal correction to Energy 0.354352 Eh
Thermal correction to Enthalpy 0.355297 Eh
Thermal correction to Gibbs Free Energy 0.279722 Eh
Sum of electronic and zero-point Energies -1260.974174 Eh
Sum of electronic and thermal Energies -1260.953187 Eh
Sum of electronic and thermal Enthalpies -1260.952243 Eh
Sum of electronic and thermal Free Energies -1261.027817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7470 -0.5298 3.8896 5.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3000 -137.8397 -127.0392 11.0590 27.2631 -1.5024

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