GENERAL INFO

Title: 000273052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO2S
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: -1372.80344731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0857 -1.1963 6.3169 6.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8395 -138.7153 -151.9346 -10.2308 2.7334 -5.3392

JOB |

Energies

Energy Value Units
SCF Done: -1372.80348444 Eh
Zero-point correction 0.289585 Eh
Thermal correction to Energy 0.311169 Eh
Thermal correction to Enthalpy 0.312113 Eh
Thermal correction to Gibbs Free Energy 0.235611 Eh
Sum of electronic and zero-point Energies -1372.513899 Eh
Sum of electronic and thermal Energies -1372.492315 Eh
Sum of electronic and thermal Enthalpies -1372.491371 Eh
Sum of electronic and thermal Free Energies -1372.567874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1345 0.8433 -6.3726 6.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9164 -140.2572 -149.9334 9.0232 -3.1349 -5.9865

Report data Creative Commons License
This HTML file Creative Commons License