GENERAL INFO

Title: 000105472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 F 3 N 3 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: -2313.47214796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2732 5.0100 -1.9123 5.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9196 -175.0681 -188.0532 6.5961 -10.7327 -0.3198

JOB |

Energies

Energy Value Units
SCF Done: -2313.47218663 Eh
Zero-point correction 0.274793 Eh
Thermal correction to Energy 0.303798 Eh
Thermal correction to Enthalpy 0.304742 Eh
Thermal correction to Gibbs Free Energy 0.210541 Eh
Sum of electronic and zero-point Energies -2313.197394 Eh
Sum of electronic and thermal Energies -2313.168389 Eh
Sum of electronic and thermal Enthalpies -2313.167444 Eh
Sum of electronic and thermal Free Energies -2313.261645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8644 4.7171 1.8627 5.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6388 -174.0045 -189.2554 -3.6346 -10.6474 0.5208

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