GENERAL INFO

Title: 000261422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO2S
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: -1298.02803828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5029 -0.0848 0.4398 5.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5649 -117.2144 -128.5626 -5.3928 10.5054 -4.6668

JOB |

Energies

Energy Value Units
SCF Done: -1298.02793824 Eh
Zero-point correction 0.301485 Eh
Thermal correction to Energy 0.321878 Eh
Thermal correction to Enthalpy 0.322822 Eh
Thermal correction to Gibbs Free Energy 0.251334 Eh
Sum of electronic and zero-point Energies -1297.726453 Eh
Sum of electronic and thermal Energies -1297.706061 Eh
Sum of electronic and thermal Enthalpies -1297.705116 Eh
Sum of electronic and thermal Free Energies -1297.776604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4914 -0.5182 0.2493 5.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1302 -116.0535 -128.3504 -1.2460 -9.1085 5.3829

Report data Creative Commons License
This HTML file Creative Commons License