GENERAL INFO

Title: 000015671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 F 3 N 3 O 4 S 3
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: -2804.61552032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6870 -5.6477 -1.4032 7.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5214 -188.8733 -163.1832 -20.0729 -9.9150 1.0278

JOB |

Energies

Energy Value Units
SCF Done: -2804.61543349 Eh
Zero-point correction 0.218101 Eh
Thermal correction to Energy 0.243301 Eh
Thermal correction to Enthalpy 0.244245 Eh
Thermal correction to Gibbs Free Energy 0.161067 Eh
Sum of electronic and zero-point Energies -2804.397333 Eh
Sum of electronic and thermal Energies -2804.372133 Eh
Sum of electronic and thermal Enthalpies -2804.371189 Eh
Sum of electronic and thermal Free Energies -2804.454366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1681 -5.9284 1.8209 7.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2929 -191.3016 -164.8840 20.1431 -12.4609 0.8829

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