GENERAL INFO

Title: 000118806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 6 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: -1712.80289609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 6.7527 0.1254 6.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4646 -155.8017 -164.0620 -0.2279 10.6705 0.2091

JOB |

Energies

Energy Value Units
SCF Done: -1712.80291753 Eh
Zero-point correction 0.443076 Eh
Thermal correction to Energy 0.472260 Eh
Thermal correction to Enthalpy 0.473204 Eh
Thermal correction to Gibbs Free Energy 0.382134 Eh
Sum of electronic and zero-point Energies -1712.359842 Eh
Sum of electronic and thermal Energies -1712.330657 Eh
Sum of electronic and thermal Enthalpies -1712.329713 Eh
Sum of electronic and thermal Free Energies -1712.420783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 6.7542 0.0136 6.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6572 -151.9812 -162.8728 0.0336 11.5554 -0.0241

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