GENERAL INFO

Title: 000188406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 S 2
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: -1604.66816621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0790 -1.5818 0.2550 3.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1155 -147.2465 -144.3429 12.1709 10.7512 7.5553

JOB |

Energies

Energy Value Units
SCF Done: -1604.66811745 Eh
Zero-point correction 0.381327 Eh
Thermal correction to Energy 0.404674 Eh
Thermal correction to Enthalpy 0.405618 Eh
Thermal correction to Gibbs Free Energy 0.325024 Eh
Sum of electronic and zero-point Energies -1604.286791 Eh
Sum of electronic and thermal Energies -1604.263444 Eh
Sum of electronic and thermal Enthalpies -1604.262500 Eh
Sum of electronic and thermal Free Energies -1604.343093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3733 0.7943 -0.1808 3.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5800 -145.3154 -140.5359 10.0517 -12.0152 -8.8741

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