GENERAL INFO

Title: 000235586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2S
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: -1274.74518067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6930 4.6218 4.3161 9.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6933 -136.9745 -122.9336 -14.6866 6.0533 -13.0874

JOB |

Energies

Energy Value Units
SCF Done: -1274.74520384 Eh
Zero-point correction 0.262868 Eh
Thermal correction to Energy 0.281858 Eh
Thermal correction to Enthalpy 0.282802 Eh
Thermal correction to Gibbs Free Energy 0.213854 Eh
Sum of electronic and zero-point Energies -1274.482336 Eh
Sum of electronic and thermal Energies -1274.463346 Eh
Sum of electronic and thermal Enthalpies -1274.462402 Eh
Sum of electronic and thermal Free Energies -1274.531350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6764 4.7638 4.1855 9.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0581 -136.0972 -123.5692 -13.0061 6.4998 -12.0124

Report data Creative Commons License
This HTML file Creative Commons License