GENERAL INFO

Title: 000126162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65635
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: -2239.03240956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4673 -1.5078 -3.1396 3.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1916 -164.5962 -164.3238 10.1573 -19.2812 -0.5719

JOB |

Energies

Energy Value Units
SCF Done: -2239.03246872 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 0.237195 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 -2238.795274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5035 -2.3316 -2.5800 3.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9771 -164.3435 -165.4198 4.9967 -21.5413 1.3429

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