GENERAL INFO

Title: 000134294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: -1884.95933687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9665 2.8171 -2.3164 6.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8736 -163.2599 -164.3943 -6.0076 -1.9076 -3.9065

JOB |

Energies

Energy Value Units
SCF Done: -1884.95928140 Eh
Zero-point correction 0.395863 Eh
Thermal correction to Energy 0.420756 Eh
Thermal correction to Enthalpy 0.421700 Eh
Thermal correction to Gibbs Free Energy 0.340223 Eh
Sum of electronic and zero-point Energies -1884.563419 Eh
Sum of electronic and thermal Energies -1884.538525 Eh
Sum of electronic and thermal Enthalpies -1884.537581 Eh
Sum of electronic and thermal Free Energies -1884.619058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0140 -3.8203 2.6960 6.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7653 -166.4703 -165.0546 14.0784 -3.4953 -2.4315

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