GENERAL INFO

Title: 000193991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 S 1
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: -1279.16582314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4023 1.2124 -0.2394 4.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7722 -130.4681 -147.4839 13.9693 16.8802 -3.9968

JOB |

Energies

Energy Value Units
SCF Done: -1279.16585836 Eh
Zero-point correction 0.324841 Eh
Thermal correction to Energy 0.344351 Eh
Thermal correction to Enthalpy 0.345295 Eh
Thermal correction to Gibbs Free Energy 0.277447 Eh
Sum of electronic and zero-point Energies -1278.841018 Eh
Sum of electronic and thermal Energies -1278.821508 Eh
Sum of electronic and thermal Enthalpies -1278.820563 Eh
Sum of electronic and thermal Free Energies -1278.888412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9280 2.3379 0.1114 4.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6884 -140.3790 -148.4028 -18.8963 14.6370 9.9951

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