GENERAL INFO

Title: 000210292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 1 O 3 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: -1704.50832338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0513 -1.4854 -0.3724 5.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1898 -158.3426 -148.3729 11.6421 7.6361 -2.3521

JOB |

Energies

Energy Value Units
SCF Done: -1704.50830709 Eh
Zero-point correction 0.472581 Eh
Thermal correction to Energy 0.500461 Eh
Thermal correction to Enthalpy 0.501405 Eh
Thermal correction to Gibbs Free Energy 0.408300 Eh
Sum of electronic and zero-point Energies -1704.035726 Eh
Sum of electronic and thermal Energies -1704.007846 Eh
Sum of electronic and thermal Enthalpies -1704.006902 Eh
Sum of electronic and thermal Free Energies -1704.100008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0506 -1.2311 0.9164 5.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4280 -155.3322 -151.4462 -6.6048 11.3993 5.0600

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