GENERAL INFO

Title: 000295786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186810
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: -1484.82113570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6456 -1.6569 0.0557 2.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9633 -162.8725 -156.8331 9.9409 -1.1891 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -1484.82113166 Eh
Zero-point correction 0.348377 Eh
Thermal correction to Energy 0.372326 Eh
Thermal correction to Enthalpy 0.373271 Eh
Thermal correction to Gibbs Free Energy 0.288891 Eh
Sum of electronic and zero-point Energies -1484.472754 Eh
Sum of electronic and thermal Energies -1484.448805 Eh
Sum of electronic and thermal Enthalpies -1484.447861 Eh
Sum of electronic and thermal Free Energies -1484.532241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6348 1.6681 0.0351 2.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9540 -162.5714 -156.8584 9.5534 -0.1410 0.0051

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