GENERAL INFO

Title: 000118410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2 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: -1283.10170455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0229 4.8179 -3.6790 6.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8122 -147.4984 -131.6850 -13.3681 15.5172 8.5378

JOB |

Energies

Energy Value Units
SCF Done: -1283.10165592 Eh
Zero-point correction 0.416841 Eh
Thermal correction to Energy 0.441104 Eh
Thermal correction to Enthalpy 0.442048 Eh
Thermal correction to Gibbs Free Energy 0.359479 Eh
Sum of electronic and zero-point Energies -1282.684815 Eh
Sum of electronic and thermal Energies -1282.660552 Eh
Sum of electronic and thermal Enthalpies -1282.659608 Eh
Sum of electronic and thermal Free Energies -1282.742177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9963 -3.9918 -4.5738 6.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5903 -142.6941 -135.8125 -10.6307 -18.3256 -10.4960

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