GENERAL INFO

Title: 000170981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 N 2 O 2 S 2
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: -1683.67682974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9065 -1.4390 0.1694 1.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3636 -137.2829 -152.7190 3.1187 2.9427 -1.2673

JOB |

Energies

Energy Value Units
SCF Done: -1683.67673998 Eh
Zero-point correction 0.462778 Eh
Thermal correction to Energy 0.491698 Eh
Thermal correction to Enthalpy 0.492643 Eh
Thermal correction to Gibbs Free Energy 0.399549 Eh
Sum of electronic and zero-point Energies -1683.213962 Eh
Sum of electronic and thermal Energies -1683.185042 Eh
Sum of electronic and thermal Enthalpies -1683.184097 Eh
Sum of electronic and thermal Free Energies -1683.277191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4849 -1.6236 0.2338 1.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9078 -136.5201 -151.2282 1.6340 2.6582 -2.2491

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