GENERAL INFO

Title: 000017368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 N 2 S 4
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: -2250.81499614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1215 -1.9647 -1.5772 2.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9745 -160.5550 -155.3293 -6.3072 4.8160 -2.5096

JOB |

Energies

Energy Value Units
SCF Done: -2250.81492105 Eh
Zero-point correction 0.403072 Eh
Thermal correction to Energy 0.430504 Eh
Thermal correction to Enthalpy 0.431448 Eh
Thermal correction to Gibbs Free Energy 0.339454 Eh
Sum of electronic and zero-point Energies -2250.411849 Eh
Sum of electronic and thermal Energies -2250.384417 Eh
Sum of electronic and thermal Enthalpies -2250.383473 Eh
Sum of electronic and thermal Free Energies -2250.475467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3980 1.6344 1.7255 2.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2432 -160.2559 -155.1765 9.0771 1.1483 -2.1760

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