GENERAL INFO

Title: 000214518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N4O2S2
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: -1866.76226635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1284 -0.0486 -0.0243 0.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6066 -162.6315 -174.5788 -0.6016 -31.9727 0.8136

JOB |

Energies

Energy Value Units
SCF Done: -1866.76225809 Eh
Zero-point correction 0.440794 Eh
Thermal correction to Energy 0.470723 Eh
Thermal correction to Enthalpy 0.471667 Eh
Thermal correction to Gibbs Free Energy 0.374244 Eh
Sum of electronic and zero-point Energies -1866.321464 Eh
Sum of electronic and thermal Energies -1866.291535 Eh
Sum of electronic and thermal Enthalpies -1866.290591 Eh
Sum of electronic and thermal Free Energies -1866.388014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1291 0.0461 0.0242 0.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4940 -162.6508 -174.6647 0.4678 31.9681 0.2492

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