GENERAL INFO

Title: 000085953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1279.62790286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1833 2.4176 -0.7076 2.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7756 -110.2906 -138.6583 0.7713 6.9461 -13.9239

JOB |

Energies

Energy Value Units
SCF Done: -1279.62792157 Eh
Zero-point correction 0.339218 Eh
Thermal correction to Energy 0.359071 Eh
Thermal correction to Enthalpy 0.360015 Eh
Thermal correction to Gibbs Free Energy 0.290274 Eh
Sum of electronic and zero-point Energies -1279.288704 Eh
Sum of electronic and thermal Energies -1279.268851 Eh
Sum of electronic and thermal Enthalpies -1279.267907 Eh
Sum of electronic and thermal Free Energies -1279.337647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8445 2.7234 -0.2957 2.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4393 -104.3326 -144.5675 -3.5113 2.6570 2.1566

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