GENERAL INFO

Title: 000158756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 F 3 N 3 O 6 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: -2239.03240955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4674 -1.5078 -3.1396 3.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1918 -164.5966 -164.3235 10.1580 -19.2825 -0.5714

JOB |

Energies

Energy Value Units
SCF Done: -2239.03246873 Eh
Zero-point correction 0.304961 Eh
Thermal correction to Energy 0.334446 Eh
Thermal correction to Enthalpy 0.335390 Eh
Thermal correction to Gibbs Free Energy 0.237196 Eh
Sum of electronic and zero-point Energies -2238.727508 Eh
Sum of electronic and thermal Energies -2238.698023 Eh
Sum of electronic and thermal Enthalpies -2238.697079 Eh
Sum of electronic and thermal Free Energies -2238.795273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5037 -2.3316 -2.5801 3.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9771 -164.3435 -165.4201 4.9972 -21.5426 1.3436

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