GENERAL INFO

Title: 000063614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 F 1 N 4 O 2 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: -1909.23741342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5614 -1.2055 -2.6580 3.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3019 -221.6640 -207.8336 -5.3434 5.4893 11.5085

JOB |

Energies

Energy Value Units
SCF Done: -1909.23735969 Eh
Zero-point correction 0.464770 Eh
Thermal correction to Energy 0.496306 Eh
Thermal correction to Enthalpy 0.497250 Eh
Thermal correction to Gibbs Free Energy 0.395284 Eh
Sum of electronic and zero-point Energies -1908.772589 Eh
Sum of electronic and thermal Energies -1908.741054 Eh
Sum of electronic and thermal Enthalpies -1908.740110 Eh
Sum of electronic and thermal Free Energies -1908.842075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1955 3.0724 -1.2138 3.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1911 -208.2933 -219.9295 -7.5018 -6.3028 -11.2350

Report data Creative Commons License
This HTML file Creative Commons License