GENERAL INFO

Title: 000238847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2OS3
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: -2149.12160031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5553 -1.2893 3.1267 7.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2085 -174.4034 -166.1041 -4.7142 -9.0182 -7.4247

JOB |

Energies

Energy Value Units
SCF Done: -2149.12157895 Eh
Zero-point correction 0.309133 Eh
Thermal correction to Energy 0.332652 Eh
Thermal correction to Enthalpy 0.333596 Eh
Thermal correction to Gibbs Free Energy 0.254016 Eh
Sum of electronic and zero-point Energies -2148.812446 Eh
Sum of electronic and thermal Energies -2148.788927 Eh
Sum of electronic and thermal Enthalpies -2148.787983 Eh
Sum of electronic and thermal Free Energies -2148.867563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5213 3.4425 -0.2076 7.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7042 -160.3663 -177.5666 3.5132 8.0586 -0.7547

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