GENERAL INFO

Title: 000249935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO2S
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: -1188.55459509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8958 -3.7383 -0.6072 6.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0998 -124.5325 -123.3347 -18.7997 -0.3438 -2.9288

JOB |

Energies

Energy Value Units
SCF Done: -1188.55457559 Eh
Zero-point correction 0.371225 Eh
Thermal correction to Energy 0.394183 Eh
Thermal correction to Enthalpy 0.395127 Eh
Thermal correction to Gibbs Free Energy 0.316419 Eh
Sum of electronic and zero-point Energies -1188.183351 Eh
Sum of electronic and thermal Energies -1188.160393 Eh
Sum of electronic and thermal Enthalpies -1188.159449 Eh
Sum of electronic and thermal Free Energies -1188.238156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6638 3.8499 -1.3207 6.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6273 -128.5773 -123.1676 17.7920 -7.6146 0.9409

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