GENERAL INFO

Title: 000118875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1940.40592235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5068 -2.5959 -0.6893 2.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0417 -171.1795 -175.1335 16.4026 -15.9485 9.1252

JOB |

Energies

Energy Value Units
SCF Done: -1940.40594016 Eh
Zero-point correction 0.412097 Eh
Thermal correction to Energy 0.438845 Eh
Thermal correction to Enthalpy 0.439789 Eh
Thermal correction to Gibbs Free Energy 0.351488 Eh
Sum of electronic and zero-point Energies -1939.993843 Eh
Sum of electronic and thermal Energies -1939.967095 Eh
Sum of electronic and thermal Enthalpies -1939.966151 Eh
Sum of electronic and thermal Free Energies -1940.054452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6054 -2.2222 1.4717 2.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3375 -164.5473 -178.6778 3.1663 -21.9541 -1.3810

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