GENERAL INFO

Title: 000229971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2S
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: -1358.90631057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2961 -1.8139 0.8560 2.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0150 -144.5925 -153.2795 -0.3254 -0.2945 -6.7283

JOB |

Energies

Energy Value Units
SCF Done: -1358.90618358 Eh
Zero-point correction 0.402581 Eh
Thermal correction to Energy 0.425985 Eh
Thermal correction to Enthalpy 0.426930 Eh
Thermal correction to Gibbs Free Energy 0.347964 Eh
Sum of electronic and zero-point Energies -1358.503602 Eh
Sum of electronic and thermal Energies -1358.480198 Eh
Sum of electronic and thermal Enthalpies -1358.479254 Eh
Sum of electronic and thermal Free Energies -1358.558219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5129 1.6156 0.8982 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4528 -144.9405 -152.8046 -1.2165 1.3091 6.9045

Report data Creative Commons License
This HTML file Creative Commons License