GENERAL INFO

Title: 000284771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24NPS2
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: -1891.15242035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9394 -1.7397 -1.5795 3.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9976 -141.2897 -153.5449 -1.3185 1.5568 -0.4892

JOB |

Energies

Energy Value Units
SCF Done: -1891.15237849 Eh
Zero-point correction 0.374718 Eh
Thermal correction to Energy 0.398622 Eh
Thermal correction to Enthalpy 0.399566 Eh
Thermal correction to Gibbs Free Energy 0.317060 Eh
Sum of electronic and zero-point Energies -1890.777661 Eh
Sum of electronic and thermal Energies -1890.753756 Eh
Sum of electronic and thermal Enthalpies -1890.752812 Eh
Sum of electronic and thermal Free Energies -1890.835318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1269 1.0401 -1.9174 3.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5393 -142.1682 -153.3166 -1.9031 -1.4012 -2.9829

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