GENERAL INFO

Title: 000187624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1411.31237028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5381 5.7816 -0.8222 5.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6310 -142.8487 -149.5524 -3.4788 5.9194 7.0854

JOB |

Energies

Energy Value Units
SCF Done: -1411.31229811 Eh
Zero-point correction 0.324675 Eh
Thermal correction to Energy 0.347274 Eh
Thermal correction to Enthalpy 0.348218 Eh
Thermal correction to Gibbs Free Energy 0.272023 Eh
Sum of electronic and zero-point Energies -1410.987623 Eh
Sum of electronic and thermal Energies -1410.965024 Eh
Sum of electronic and thermal Enthalpies -1410.964080 Eh
Sum of electronic and thermal Free Energies -1411.040275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0896 3.3964 -4.7801 5.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3605 -139.1314 -152.8419 -1.0615 4.7862 -5.1274

Report data Creative Commons License
This HTML file Creative Commons License