GENERAL INFO

Title: 000155772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -1542.83168652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7449 2.3202 5.5289 6.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2790 -144.7856 -155.9731 21.9886 11.9415 2.2160

JOB |

Energies

Energy Value Units
SCF Done: -1542.83158621 Eh
Zero-point correction 0.354137 Eh
Thermal correction to Energy 0.379916 Eh
Thermal correction to Enthalpy 0.380860 Eh
Thermal correction to Gibbs Free Energy 0.295252 Eh
Sum of electronic and zero-point Energies -1542.477449 Eh
Sum of electronic and thermal Energies -1542.451670 Eh
Sum of electronic and thermal Enthalpies -1542.450726 Eh
Sum of electronic and thermal Free Energies -1542.536334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3000 2.3607 5.1988 6.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2304 -137.9087 -155.4597 19.9832 8.1399 2.9363

Report data Creative Commons License
This HTML file Creative Commons License