GENERAL INFO

Title: 000264062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO2S
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: -1224.38770206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7092 -0.1055 0.9175 1.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9217 -114.8760 -131.4687 5.4507 -5.4335 3.4380

JOB |

Energies

Energy Value Units
SCF Done: -1224.38769214 Eh
Zero-point correction 0.335659 Eh
Thermal correction to Energy 0.356865 Eh
Thermal correction to Enthalpy 0.357810 Eh
Thermal correction to Gibbs Free Energy 0.283066 Eh
Sum of electronic and zero-point Energies -1224.052033 Eh
Sum of electronic and thermal Energies -1224.030827 Eh
Sum of electronic and thermal Enthalpies -1224.029882 Eh
Sum of electronic and thermal Free Energies -1224.104626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7849 0.2223 0.7317 1.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0437 -115.0320 -132.8678 3.0022 -3.5030 1.9767

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