GENERAL INFO

Title: 000115193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 F 1 N 2 O 1 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: -1574.81243723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2167 -3.5870 -3.8276 5.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0768 -181.7544 -167.2127 -6.4906 14.8135 -7.1378

JOB |

Energies

Energy Value Units
SCF Done: -1574.81242987 Eh
Zero-point correction 0.471595 Eh
Thermal correction to Energy 0.498312 Eh
Thermal correction to Enthalpy 0.499256 Eh
Thermal correction to Gibbs Free Energy 0.412944 Eh
Sum of electronic and zero-point Energies -1574.340835 Eh
Sum of electronic and thermal Energies -1574.314118 Eh
Sum of electronic and thermal Enthalpies -1574.313174 Eh
Sum of electronic and thermal Free Energies -1574.399486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8867 -2.7743 3.6002 5.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0484 -183.9784 -166.5100 -3.9722 15.6948 -2.1198

Report data Creative Commons License
This HTML file Creative Commons License