GENERAL INFO

Title: 000119069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 4 S 1
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: -1258.15235495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1564 1.2408 2.2609 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7222 -119.0723 -114.8464 -7.5485 9.5720 2.6975

JOB |

Energies

Energy Value Units
SCF Done: -1258.15234142 Eh
Zero-point correction 0.282058 Eh
Thermal correction to Energy 0.302611 Eh
Thermal correction to Enthalpy 0.303555 Eh
Thermal correction to Gibbs Free Energy 0.227245 Eh
Sum of electronic and zero-point Energies -1257.870284 Eh
Sum of electronic and thermal Energies -1257.849731 Eh
Sum of electronic and thermal Enthalpies -1257.848787 Eh
Sum of electronic and thermal Free Energies -1257.925097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3230 0.4646 2.3849 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3016 -121.6622 -112.9031 -10.5501 6.5015 2.0632

Report data Creative Commons License
This HTML file Creative Commons License