GENERAL INFO

Title: 000093542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 1 F 1 N 3 O 3 S 2
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: -2324.96032316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3749 -0.2317 -3.9034 8.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5689 -181.3539 -167.6593 -3.4175 7.8702 -5.0106

JOB |

Energies

Energy Value Units
SCF Done: -2324.96025992 Eh
Zero-point correction 0.284738 Eh
Thermal correction to Energy 0.309875 Eh
Thermal correction to Enthalpy 0.310819 Eh
Thermal correction to Gibbs Free Energy 0.226037 Eh
Sum of electronic and zero-point Energies -2324.675522 Eh
Sum of electronic and thermal Energies -2324.650385 Eh
Sum of electronic and thermal Enthalpies -2324.649441 Eh
Sum of electronic and thermal Free Energies -2324.734223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0175 -1.3140 4.3257 8.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2729 -181.2226 -165.9320 -1.5935 11.4835 3.9136

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