GENERAL INFO

Title: 000086453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 F 1 N 5 O 5 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: -2185.24877189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5507 3.4577 -2.7586 5.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5612 -171.5236 -171.7810 -7.8582 -17.8845 2.0662

JOB |

Energies

Energy Value Units
SCF Done: -2185.24867646 Eh
Zero-point correction 0.274451 Eh
Thermal correction to Energy 0.301856 Eh
Thermal correction to Enthalpy 0.302800 Eh
Thermal correction to Gibbs Free Energy 0.213240 Eh
Sum of electronic and zero-point Energies -2184.974226 Eh
Sum of electronic and thermal Energies -2184.946821 Eh
Sum of electronic and thermal Enthalpies -2184.945876 Eh
Sum of electronic and thermal Free Energies -2185.035436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5907 2.5341 3.5978 5.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8472 -174.6008 -174.4126 13.5423 -1.4570 -0.6850

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