GENERAL INFO

Title: 000057720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 2 S 1
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: -1226.74817799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2566 0.5135 0.1240 0.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4065 -124.7006 -128.3530 1.8356 1.0118 0.2967

JOB |

Energies

Energy Value Units
SCF Done: -1226.74810429 Eh
Zero-point correction 0.379253 Eh
Thermal correction to Energy 0.400984 Eh
Thermal correction to Enthalpy 0.401929 Eh
Thermal correction to Gibbs Free Energy 0.325780 Eh
Sum of electronic and zero-point Energies -1226.368851 Eh
Sum of electronic and thermal Energies -1226.347120 Eh
Sum of electronic and thermal Enthalpies -1226.346176 Eh
Sum of electronic and thermal Free Energies -1226.422324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2585 0.4909 -0.1926 0.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5043 -124.7064 -128.2639 -1.6676 0.8173 -0.8052

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