GENERAL INFO

Title: 000133091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: -1563.29858822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3217 0.0546 -1.6188 2.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0238 -179.6409 -179.2328 1.0224 -0.2921 -4.8150

JOB |

Energies

Energy Value Units
SCF Done: -1563.29860392 Eh
Zero-point correction 0.404612 Eh
Thermal correction to Energy 0.431433 Eh
Thermal correction to Enthalpy 0.432378 Eh
Thermal correction to Gibbs Free Energy 0.342922 Eh
Sum of electronic and zero-point Energies -1562.893992 Eh
Sum of electronic and thermal Energies -1562.867171 Eh
Sum of electronic and thermal Enthalpies -1562.866226 Eh
Sum of electronic and thermal Free Energies -1562.955682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2511 -1.4634 0.8954 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7762 -182.7325 -175.3443 2.5453 -1.0548 -2.7490

Report data Creative Commons License
This HTML file Creative Commons License