GENERAL INFO

Title: 000231855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O3S
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: -1391.53593802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4345 -8.8779 -4.3982 10.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4161 -147.4698 -141.7772 -15.6020 -0.0437 -2.7596

JOB |

Energies

Energy Value Units
SCF Done: -1391.53587257 Eh
Zero-point correction 0.336513 Eh
Thermal correction to Energy 0.359272 Eh
Thermal correction to Enthalpy 0.360217 Eh
Thermal correction to Gibbs Free Energy 0.282239 Eh
Sum of electronic and zero-point Energies -1391.199359 Eh
Sum of electronic and thermal Energies -1391.176600 Eh
Sum of electronic and thermal Enthalpies -1391.175656 Eh
Sum of electronic and thermal Free Energies -1391.253634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5425 8.1841 5.4958 10.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0956 -145.0406 -142.8866 14.6564 1.9772 -2.9468

Report data Creative Commons License
This HTML file Creative Commons License