GENERAL INFO

Title: 000252804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158886
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: -1374.07993664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3616 6.1387 2.4074 8.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1392 -152.6165 -140.8223 -18.1769 -3.2511 -13.3719

JOB |

Energies

Energy Value Units
SCF Done: -1374.07992713 Eh
Zero-point correction 0.313170 Eh
Thermal correction to Energy 0.334667 Eh
Thermal correction to Enthalpy 0.335611 Eh
Thermal correction to Gibbs Free Energy 0.259290 Eh
Sum of electronic and zero-point Energies -1373.766758 Eh
Sum of electronic and thermal Energies -1373.745260 Eh
Sum of electronic and thermal Enthalpies -1373.744316 Eh
Sum of electronic and thermal Free Energies -1373.820637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0583 6.3732 -2.4523 8.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5085 -152.6468 -141.1282 16.3473 -2.2295 13.1072

Report data Creative Commons License
This HTML file Creative Commons License