GENERAL INFO

Title: 000145770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 N 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: -1454.81019598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -3.2739 0.0062 3.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1848 -136.1424 -130.1419 -0.0078 -5.3772 0.0168

JOB |

Energies

Energy Value Units
SCF Done: -1454.81018524 Eh
Zero-point correction 0.405571 Eh
Thermal correction to Energy 0.426348 Eh
Thermal correction to Enthalpy 0.427292 Eh
Thermal correction to Gibbs Free Energy 0.351273 Eh
Sum of electronic and zero-point Energies -1454.404614 Eh
Sum of electronic and thermal Energies -1454.383837 Eh
Sum of electronic and thermal Enthalpies -1454.382893 Eh
Sum of electronic and thermal Free Energies -1454.458912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 3.2740 -0.0005 3.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0868 -134.4592 -130.2394 -0.0028 5.1923 0.0039

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