GENERAL INFO

Title: 000210770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1225.42016649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7310 2.3537 -0.0990 8.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6180 -134.9400 -114.2766 9.3509 -0.6949 0.4581

JOB |

Energies

Energy Value Units
SCF Done: -1225.42018048 Eh
Zero-point correction 0.361695 Eh
Thermal correction to Energy 0.380791 Eh
Thermal correction to Enthalpy 0.381735 Eh
Thermal correction to Gibbs Free Energy 0.313385 Eh
Sum of electronic and zero-point Energies -1225.058485 Eh
Sum of electronic and thermal Energies -1225.039390 Eh
Sum of electronic and thermal Enthalpies -1225.038446 Eh
Sum of electronic and thermal Free Energies -1225.106796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5310 2.9336 0.0134 8.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1124 -136.6310 -114.2662 -10.8608 -0.1224 -0.3357

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