GENERAL INFO

Title: 000188713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 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: -1829.51035887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3690 6.5523 -2.9516 7.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4942 -203.1032 -190.1443 -9.4078 -5.4065 6.3398

JOB |

Energies

Energy Value Units
SCF Done: -1829.51029620 Eh
Zero-point correction 0.384801 Eh
Thermal correction to Energy 0.413323 Eh
Thermal correction to Enthalpy 0.414267 Eh
Thermal correction to Gibbs Free Energy 0.320718 Eh
Sum of electronic and zero-point Energies -1829.125495 Eh
Sum of electronic and thermal Energies -1829.096974 Eh
Sum of electronic and thermal Enthalpies -1829.096029 Eh
Sum of electronic and thermal Free Energies -1829.189579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7165 6.2714 3.3536 7.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6609 -199.0891 -190.0339 9.0554 -3.5037 -7.0388

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