GENERAL INFO

Title: 000231306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2S
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: -1199.85698745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 -0.6455 0.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0304 -112.1843 -110.7457 -0.0021 -0.0149 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1199.85698736 Eh
Zero-point correction 0.272403 Eh
Thermal correction to Energy 0.292156 Eh
Thermal correction to Enthalpy 0.293100 Eh
Thermal correction to Gibbs Free Energy 0.220612 Eh
Sum of electronic and zero-point Energies -1199.584585 Eh
Sum of electronic and thermal Energies -1199.564832 Eh
Sum of electronic and thermal Enthalpies -1199.563888 Eh
Sum of electronic and thermal Free Energies -1199.636375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6454 -0.0050 0.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0303 -110.7727 -112.1842 0.0000 0.0001 -0.0100

Report data Creative Commons License
This HTML file Creative Commons License