GENERAL INFO

Title: 000253345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2S2
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: -1678.81005779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5961 -0.5409 -1.1829 2.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9340 -137.9463 -138.9536 10.1342 -2.4201 -3.2940

JOB |

Energies

Energy Value Units
SCF Done: -1678.81003713 Eh
Zero-point correction 0.375193 Eh
Thermal correction to Energy 0.399642 Eh
Thermal correction to Enthalpy 0.400586 Eh
Thermal correction to Gibbs Free Energy 0.315819 Eh
Sum of electronic and zero-point Energies -1678.434844 Eh
Sum of electronic and thermal Energies -1678.410395 Eh
Sum of electronic and thermal Enthalpies -1678.409451 Eh
Sum of electronic and thermal Free Energies -1678.494218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9840 1.6135 -0.8173 2.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2831 -153.2442 -141.1589 4.6261 2.7969 -1.6529

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