GENERAL INFO

Title: 000217020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2OS
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: -1474.51693208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6701 -0.6361 -0.0201 1.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6293 -160.9253 -165.8581 -8.9783 4.9060 3.9886

JOB |

Energies

Energy Value Units
SCF Done: -1474.51685301 Eh
Zero-point correction 0.458958 Eh
Thermal correction to Energy 0.484197 Eh
Thermal correction to Enthalpy 0.485141 Eh
Thermal correction to Gibbs Free Energy 0.401676 Eh
Sum of electronic and zero-point Energies -1474.057895 Eh
Sum of electronic and thermal Energies -1474.032656 Eh
Sum of electronic and thermal Enthalpies -1474.031712 Eh
Sum of electronic and thermal Free Energies -1474.115177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5492 -0.6552 -0.6029 1.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9212 -160.1784 -168.5097 1.0713 7.9535 1.5868

Report data Creative Commons License
This HTML file Creative Commons License