GENERAL INFO

Title: 000288174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO2S
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: -1185.13495818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1433 -2.9772 0.4603 3.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5441 -122.4184 -123.7882 2.6746 1.0439 -2.7931

JOB |

Energies

Energy Value Units
SCF Done: -1185.13494399 Eh
Zero-point correction 0.308961 Eh
Thermal correction to Energy 0.327618 Eh
Thermal correction to Enthalpy 0.328562 Eh
Thermal correction to Gibbs Free Energy 0.261730 Eh
Sum of electronic and zero-point Energies -1184.825983 Eh
Sum of electronic and thermal Energies -1184.807326 Eh
Sum of electronic and thermal Enthalpies -1184.806382 Eh
Sum of electronic and thermal Free Energies -1184.873214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0287 -2.9645 -0.5538 3.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8374 -119.8487 -125.2363 3.2453 1.9834 -1.1473

Report data Creative Commons License
This HTML file Creative Commons License