GENERAL INFO

Title: 000104035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1492.87696459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6588 1.3254 -2.3834 3.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5465 -118.7192 -139.0358 11.7966 -3.2963 -5.1339

JOB |

Energies

Energy Value Units
SCF Done: -1492.87694259 Eh
Zero-point correction 0.409769 Eh
Thermal correction to Energy 0.430839 Eh
Thermal correction to Enthalpy 0.431784 Eh
Thermal correction to Gibbs Free Energy 0.355818 Eh
Sum of electronic and zero-point Energies -1492.467173 Eh
Sum of electronic and thermal Energies -1492.446103 Eh
Sum of electronic and thermal Enthalpies -1492.445159 Eh
Sum of electronic and thermal Free Energies -1492.521125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6561 -0.0975 -2.7264 3.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8239 -130.4811 -134.8434 5.4319 10.1089 4.2059

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