GENERAL INFO

Title: 000219547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2S2
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: -1683.16636867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4123 -7.9380 3.1217 8.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2952 -165.1385 -163.1922 2.8082 15.2539 2.5916

JOB |

Energies

Energy Value Units
SCF Done: -1683.16619706 Eh
Zero-point correction 0.435392 Eh
Thermal correction to Energy 0.462341 Eh
Thermal correction to Enthalpy 0.463285 Eh
Thermal correction to Gibbs Free Energy 0.373752 Eh
Sum of electronic and zero-point Energies -1682.730805 Eh
Sum of electronic and thermal Energies -1682.703856 Eh
Sum of electronic and thermal Enthalpies -1682.702912 Eh
Sum of electronic and thermal Free Energies -1682.792445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1464 -8.5301 0.3860 8.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7878 -162.1842 -164.0460 1.6430 10.3512 -0.2122

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