GENERAL INFO

Title: 000261254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16NO3PS
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: -1599.65205845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2889 -5.5215 -2.4607 6.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3783 -141.6636 -134.9873 -6.8558 -2.3198 4.0735

JOB |

Energies

Energy Value Units
SCF Done: -1599.65206211 Eh
Zero-point correction 0.278460 Eh
Thermal correction to Energy 0.299393 Eh
Thermal correction to Enthalpy 0.300337 Eh
Thermal correction to Gibbs Free Energy 0.225679 Eh
Sum of electronic and zero-point Energies -1599.373602 Eh
Sum of electronic and thermal Energies -1599.352670 Eh
Sum of electronic and thermal Enthalpies -1599.351725 Eh
Sum of electronic and thermal Free Energies -1599.426383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3875 5.0382 3.3003 6.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3652 -140.9798 -134.0374 4.7308 4.1726 3.4170

Report data Creative Commons License
This HTML file Creative Commons License