GENERAL INFO

Title: 000004252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 F 2 N 6 O 7 S 2
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: -2431.08250903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7758 2.2027 1.1507 6.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2747 -184.6374 -200.1021 -3.8753 -43.6199 -9.4539

JOB |

Energies

Energy Value Units
SCF Done: -2431.08239092 Eh
Zero-point correction 0.345847 Eh
Thermal correction to Energy 0.378622 Eh
Thermal correction to Enthalpy 0.379566 Eh
Thermal correction to Gibbs Free Energy 0.275520 Eh
Sum of electronic and zero-point Energies -2430.736544 Eh
Sum of electronic and thermal Energies -2430.703769 Eh
Sum of electronic and thermal Enthalpies -2430.702825 Eh
Sum of electronic and thermal Free Energies -2430.806871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9438 1.3590 -1.5315 6.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1141 -211.9381 -192.2817 -32.3301 -29.2237 -18.6894

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