GENERAL INFO

Title: 000234277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O2S
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: -1510.39678042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5541 -1.1674 -1.0508 1.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2750 -157.8863 -158.4975 7.5269 2.7462 2.1952

JOB |

Energies

Energy Value Units
SCF Done: -1510.39674592 Eh
Zero-point correction 0.434983 Eh
Thermal correction to Energy 0.459245 Eh
Thermal correction to Enthalpy 0.460190 Eh
Thermal correction to Gibbs Free Energy 0.378074 Eh
Sum of electronic and zero-point Energies -1509.961763 Eh
Sum of electronic and thermal Energies -1509.937500 Eh
Sum of electronic and thermal Enthalpies -1509.936556 Eh
Sum of electronic and thermal Free Energies -1510.018672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4227 -1.4140 -0.7728 1.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2289 -155.9435 -159.1784 5.9543 -0.2377 2.3841

Report data Creative Commons License
This HTML file Creative Commons License