GENERAL INFO

Title: 000118432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 4 O 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: -1945.20971330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 0.0003 4.2661 4.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0219 -184.9428 -184.0601 45.1680 -0.1420 -0.2901

JOB |

Energies

Energy Value Units
SCF Done: -1945.20970883 Eh
Zero-point correction 0.494374 Eh
Thermal correction to Energy 0.526840 Eh
Thermal correction to Enthalpy 0.527784 Eh
Thermal correction to Gibbs Free Energy 0.425350 Eh
Sum of electronic and zero-point Energies -1944.715334 Eh
Sum of electronic and thermal Energies -1944.682869 Eh
Sum of electronic and thermal Enthalpies -1944.681925 Eh
Sum of electronic and thermal Free Energies -1944.784358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -0.0638 4.2656 4.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8703 -185.1051 -184.4343 45.1640 0.8125 0.3276

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