GENERAL INFO

Title: 000259527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NS2
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: -1623.10271705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1547 0.2832 2.0922 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2773 -136.4575 -153.9326 2.9637 -7.8125 -0.4509

JOB |

Energies

Energy Value Units
SCF Done: -1623.10265299 Eh
Zero-point correction 0.331487 Eh
Thermal correction to Energy 0.352168 Eh
Thermal correction to Enthalpy 0.353112 Eh
Thermal correction to Gibbs Free Energy 0.278267 Eh
Sum of electronic and zero-point Energies -1622.771166 Eh
Sum of electronic and thermal Energies -1622.750485 Eh
Sum of electronic and thermal Enthalpies -1622.749541 Eh
Sum of electronic and thermal Free Energies -1622.824386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6041 -0.7176 1.8984 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5646 -137.9185 -149.0989 1.3005 9.2074 3.7761

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