GENERAL INFO

Title: 000054895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 F 3 N 4 O 4 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: -2030.51628922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4222 11.9486 1.2329 13.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2209 -185.8599 -210.8063 -9.0786 -32.5133 -14.2743

JOB |

Energies

Energy Value Units
SCF Done: -2030.51622470 Eh
Zero-point correction 0.442314 Eh
Thermal correction to Energy 0.475567 Eh
Thermal correction to Enthalpy 0.476512 Eh
Thermal correction to Gibbs Free Energy 0.370377 Eh
Sum of electronic and zero-point Energies -2030.073911 Eh
Sum of electronic and thermal Energies -2030.040657 Eh
Sum of electronic and thermal Enthalpies -2030.039713 Eh
Sum of electronic and thermal Free Energies -2030.145848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6253 -11.7419 2.0461 13.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2967 -181.8275 -209.6321 -6.9897 31.1545 14.2747

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