GENERAL INFO

Title: 000202699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1685.53648225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3706 -2.1012 1.9460 4.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1376 -184.6388 -165.1388 31.3652 -10.3097 2.1165

JOB |

Energies

Energy Value Units
SCF Done: -1685.53646551 Eh
Zero-point correction 0.477912 Eh
Thermal correction to Energy 0.507495 Eh
Thermal correction to Enthalpy 0.508440 Eh
Thermal correction to Gibbs Free Energy 0.409154 Eh
Sum of electronic and zero-point Energies -1685.058553 Eh
Sum of electronic and thermal Energies -1685.028970 Eh
Sum of electronic and thermal Enthalpies -1685.028026 Eh
Sum of electronic and thermal Free Energies -1685.127311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2868 -2.1855 1.9950 4.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2043 -188.5065 -165.0988 32.6937 -11.0847 3.6047

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