GENERAL INFO

Title: 000032182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 2 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: -1409.90991147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1436 7.5379 -0.1915 8.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3538 -161.0639 -153.2956 3.1542 -7.4945 -2.9256

JOB |

Energies

Energy Value Units
SCF Done: -1409.90998615 Eh
Zero-point correction 0.361147 Eh
Thermal correction to Energy 0.383690 Eh
Thermal correction to Enthalpy 0.384634 Eh
Thermal correction to Gibbs Free Energy 0.307460 Eh
Sum of electronic and zero-point Energies -1409.548839 Eh
Sum of electronic and thermal Energies -1409.526297 Eh
Sum of electronic and thermal Enthalpies -1409.525352 Eh
Sum of electronic and thermal Free Energies -1409.602526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7271 8.1327 0.6695 8.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8147 -160.0234 -154.0513 1.7731 -7.1494 0.9224

Report data Creative Commons License
This HTML file Creative Commons License