GENERAL INFO

Title: 000278687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26FN5O4S
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: -1886.29075584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0708 3.6641 1.7189 8.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.5696 -185.5324 -196.9796 4.2509 4.7101 -3.8675

JOB |

Energies

Energy Value Units
SCF Done: -1886.29070142 Eh
Zero-point correction 0.450261 Eh
Thermal correction to Energy 0.481448 Eh
Thermal correction to Enthalpy 0.482393 Eh
Thermal correction to Gibbs Free Energy 0.385581 Eh
Sum of electronic and zero-point Energies -1885.840440 Eh
Sum of electronic and thermal Energies -1885.809253 Eh
Sum of electronic and thermal Enthalpies -1885.808309 Eh
Sum of electronic and thermal Free Energies -1885.905121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0358 -3.2879 -2.4611 8.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.5761 -184.3072 -197.5259 -6.5507 -3.5111 -1.4900

Report data Creative Commons License
This HTML file Creative Commons License