GENERAL INFO

Title: 000264055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3S
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: -1182.81113570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8123 2.9880 0.6678 4.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7329 -103.0857 -121.0742 7.2029 6.2572 -6.5863

JOB |

Energies

Energy Value Units
SCF Done: -1182.81114076 Eh
Zero-point correction 0.279180 Eh
Thermal correction to Energy 0.296269 Eh
Thermal correction to Enthalpy 0.297213 Eh
Thermal correction to Gibbs Free Energy 0.234705 Eh
Sum of electronic and zero-point Energies -1182.531960 Eh
Sum of electronic and thermal Energies -1182.514872 Eh
Sum of electronic and thermal Enthalpies -1182.513928 Eh
Sum of electronic and thermal Free Energies -1182.576436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0527 2.6590 0.6446 4.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8862 -101.2131 -120.9479 4.7690 6.6097 -6.0505

Report data Creative Commons License
This HTML file Creative Commons License