GENERAL INFO

Title: 000203317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 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: -1286.39184519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4117 1.5009 0.8459 1.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0606 -134.3628 -153.5789 -3.8820 1.3762 -0.1345

JOB |

Energies

Energy Value Units
SCF Done: -1286.39172424 Eh
Zero-point correction 0.461013 Eh
Thermal correction to Energy 0.483392 Eh
Thermal correction to Enthalpy 0.484336 Eh
Thermal correction to Gibbs Free Energy 0.403643 Eh
Sum of electronic and zero-point Energies -1285.930711 Eh
Sum of electronic and thermal Energies -1285.908332 Eh
Sum of electronic and thermal Enthalpies -1285.907388 Eh
Sum of electronic and thermal Free Energies -1285.988081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1223 -1.4927 0.9462 1.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6952 -137.2060 -153.0880 -5.0102 -2.3226 -1.0633

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