GENERAL INFO

Title: 000258009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2S
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: -1236.65022821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6231 3.4974 -3.6689 6.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7452 -135.3295 -116.5963 29.0325 -3.5554 7.7442

JOB |

Energies

Energy Value Units
SCF Done: -1236.65026126 Eh
Zero-point correction 0.253037 Eh
Thermal correction to Energy 0.273022 Eh
Thermal correction to Enthalpy 0.273966 Eh
Thermal correction to Gibbs Free Energy 0.200873 Eh
Sum of electronic and zero-point Energies -1236.397224 Eh
Sum of electronic and thermal Energies -1236.377239 Eh
Sum of electronic and thermal Enthalpies -1236.376295 Eh
Sum of electronic and thermal Free Energies -1236.449388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4855 3.1921 4.0933 6.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4332 -132.9451 -117.6314 -29.2554 -4.1541 -7.4470

Report data Creative Commons License
This HTML file Creative Commons License