GENERAL INFO

Title: 000284388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO2S
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: -1374.05842104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9690 2.5014 6.1864 7.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7194 -140.0772 -159.9376 -3.2126 -16.3359 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -1374.05841596 Eh
Zero-point correction 0.315877 Eh
Thermal correction to Energy 0.336269 Eh
Thermal correction to Enthalpy 0.337213 Eh
Thermal correction to Gibbs Free Energy 0.265355 Eh
Sum of electronic and zero-point Energies -1373.742539 Eh
Sum of electronic and thermal Energies -1373.722147 Eh
Sum of electronic and thermal Enthalpies -1373.721203 Eh
Sum of electronic and thermal Free Energies -1373.793061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7333 -1.5862 -5.9469 7.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8039 -140.1669 -153.9824 1.1888 17.5360 3.4954

Report data Creative Commons License
This HTML file Creative Commons License