GENERAL INFO

Title: 000164350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 F 3 N 3 O 4 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: -2123.02863708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0803 4.3456 -2.5793 5.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6312 -167.4970 -158.1509 13.9987 6.4633 -2.2045

JOB |

Energies

Energy Value Units
SCF Done: -2123.02869259 Eh
Zero-point correction 0.234072 Eh
Thermal correction to Energy 0.258885 Eh
Thermal correction to Enthalpy 0.259829 Eh
Thermal correction to Gibbs Free Energy 0.177786 Eh
Sum of electronic and zero-point Energies -2122.794621 Eh
Sum of electronic and thermal Energies -2122.769807 Eh
Sum of electronic and thermal Enthalpies -2122.768863 Eh
Sum of electronic and thermal Free Energies -2122.850907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0358 0.1230 5.0785 5.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4448 -163.7633 -163.6998 -13.3132 -6.4640 -5.9067

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