GENERAL INFO

Title: 000290749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4S
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: -1336.66307555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8708 -0.5090 -0.9222 3.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7843 -122.2737 -127.4645 -5.1369 4.5497 -9.3476

JOB |

Energies

Energy Value Units
SCF Done: -1336.66295057 Eh
Zero-point correction 0.337498 Eh
Thermal correction to Energy 0.360664 Eh
Thermal correction to Enthalpy 0.361608 Eh
Thermal correction to Gibbs Free Energy 0.279595 Eh
Sum of electronic and zero-point Energies -1336.325452 Eh
Sum of electronic and thermal Energies -1336.302287 Eh
Sum of electronic and thermal Enthalpies -1336.301343 Eh
Sum of electronic and thermal Free Energies -1336.383356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6873 0.0497 -1.4604 3.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8323 -115.6845 -133.3035 -4.6646 1.7381 -5.4863

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