GENERAL INFO

Title: 000248884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3S
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: -1219.66089891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7931 8.1612 -3.5973 9.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0738 -120.3893 -118.5838 10.9199 -1.7286 9.8303

JOB |

Energies

Energy Value Units
SCF Done: -1219.66089680 Eh
Zero-point correction 0.258753 Eh
Thermal correction to Energy 0.278162 Eh
Thermal correction to Enthalpy 0.279107 Eh
Thermal correction to Gibbs Free Energy 0.208302 Eh
Sum of electronic and zero-point Energies -1219.402144 Eh
Sum of electronic and thermal Energies -1219.382734 Eh
Sum of electronic and thermal Enthalpies -1219.381790 Eh
Sum of electronic and thermal Free Energies -1219.452595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4170 8.4296 3.1133 9.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9206 -119.2959 -116.6090 -10.1510 -0.5144 -7.7108

Report data Creative Commons License
This HTML file Creative Commons License