GENERAL INFO

Title: 000111864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 6 S 1
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: -1314.86840032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2347 -1.7866 0.4752 1.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8009 -135.3472 -143.6853 -1.3271 2.9759 -0.5307

JOB |

Energies

Energy Value Units
SCF Done: -1314.86835873 Eh
Zero-point correction 0.442656 Eh
Thermal correction to Energy 0.469090 Eh
Thermal correction to Enthalpy 0.470034 Eh
Thermal correction to Gibbs Free Energy 0.387309 Eh
Sum of electronic and zero-point Energies -1314.425702 Eh
Sum of electronic and thermal Energies -1314.399269 Eh
Sum of electronic and thermal Enthalpies -1314.398325 Eh
Sum of electronic and thermal Free Energies -1314.481049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3053 1.7889 0.4250 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9156 -134.4430 -143.6851 -2.1432 -2.5034 0.7171

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