GENERAL INFO

Title: 000161731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 4 S 2
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: -2110.20466451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5144 1.5921 -1.3408 14.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6628 -179.1571 -204.8549 -22.0513 14.9188 5.3498

JOB |

Energies

Energy Value Units
SCF Done: -2110.20466336 Eh
Zero-point correction 0.387674 Eh
Thermal correction to Energy 0.417729 Eh
Thermal correction to Enthalpy 0.418673 Eh
Thermal correction to Gibbs Free Energy 0.324305 Eh
Sum of electronic and zero-point Energies -2109.816989 Eh
Sum of electronic and thermal Energies -2109.786934 Eh
Sum of electronic and thermal Enthalpies -2109.785990 Eh
Sum of electronic and thermal Free Energies -2109.880358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5809 0.7504 1.3491 14.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2909 -176.6829 -204.6273 19.0576 14.2798 -4.9600

Report data Creative Commons License
This HTML file Creative Commons License