GENERAL INFO

Title: 000295748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N3O2S
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: -1484.78842894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6744 2.0809 -1.2562 3.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0406 -163.4836 -133.7087 -11.6267 9.6011 -2.4689

JOB |

Energies

Energy Value Units
SCF Done: -1484.78834180 Eh
Zero-point correction 0.345913 Eh
Thermal correction to Energy 0.370454 Eh
Thermal correction to Enthalpy 0.371399 Eh
Thermal correction to Gibbs Free Energy 0.288470 Eh
Sum of electronic and zero-point Energies -1484.442429 Eh
Sum of electronic and thermal Energies -1484.417887 Eh
Sum of electronic and thermal Enthalpies -1484.416943 Eh
Sum of electronic and thermal Free Energies -1484.499872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2582 3.3831 0.1743 3.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4695 -164.7261 -154.2402 9.0445 5.2469 -6.3834

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