GENERAL INFO

Title: 000282257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H31NO3S
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: -1381.41199613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6655 -1.4390 4.6831 5.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0061 -154.7683 -157.4957 -20.7717 13.8508 5.1108

JOB |

Energies

Energy Value Units
SCF Done: -1381.41189662 Eh
Zero-point correction 0.468572 Eh
Thermal correction to Energy 0.491600 Eh
Thermal correction to Enthalpy 0.492545 Eh
Thermal correction to Gibbs Free Energy 0.417148 Eh
Sum of electronic and zero-point Energies -1380.943324 Eh
Sum of electronic and thermal Energies -1380.920296 Eh
Sum of electronic and thermal Enthalpies -1380.919352 Eh
Sum of electronic and thermal Free Energies -1380.994749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8394 -2.2814 4.2237 5.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5768 -155.7826 -154.9445 -22.6309 9.2674 3.8407

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