GENERAL INFO

Title: 000004106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 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: -1680.73984356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6625 -0.5245 -2.2776 2.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4138 -155.5382 -147.3263 -7.6458 -5.2607 2.1767

JOB |

Energies

Energy Value Units
SCF Done: -1680.73996282 Eh
Zero-point correction 0.393894 Eh
Thermal correction to Energy 0.416596 Eh
Thermal correction to Enthalpy 0.417540 Eh
Thermal correction to Gibbs Free Energy 0.340146 Eh
Sum of electronic and zero-point Energies -1680.346069 Eh
Sum of electronic and thermal Energies -1680.323367 Eh
Sum of electronic and thermal Enthalpies -1680.322423 Eh
Sum of electronic and thermal Free Energies -1680.399817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2994 1.1423 2.1231 2.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1739 -160.8396 -147.8694 5.7689 4.2552 2.0941

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