GENERAL INFO

Title: 000201131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 3 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: -1522.89324430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8170 -2.6288 5.8707 10.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1733 -172.5701 -159.6041 10.8676 -24.6834 -1.1319

JOB |

Energies

Energy Value Units
SCF Done: -1522.89334059 Eh
Zero-point correction 0.368902 Eh
Thermal correction to Energy 0.392637 Eh
Thermal correction to Enthalpy 0.393581 Eh
Thermal correction to Gibbs Free Energy 0.314089 Eh
Sum of electronic and zero-point Energies -1522.524439 Eh
Sum of electronic and thermal Energies -1522.500704 Eh
Sum of electronic and thermal Enthalpies -1522.499760 Eh
Sum of electronic and thermal Free Energies -1522.579251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9452 -0.7403 6.2302 10.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3815 -168.2639 -159.9304 7.8823 23.1183 5.6818

Report data Creative Commons License
This HTML file Creative Commons License