GENERAL INFO

Title: 000114289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 F 3 N 2 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2073.86865920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0311 13.8025 -0.5181 14.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3822 -123.3147 -156.6260 21.1897 10.8649 4.1049

JOB |

Energies

Energy Value Units
SCF Done: -2073.86863652 Eh
Zero-point correction 0.327583 Eh
Thermal correction to Energy 0.355007 Eh
Thermal correction to Enthalpy 0.355951 Eh
Thermal correction to Gibbs Free Energy 0.265059 Eh
Sum of electronic and zero-point Energies -2073.541053 Eh
Sum of electronic and thermal Energies -2073.513630 Eh
Sum of electronic and thermal Enthalpies -2073.512686 Eh
Sum of electronic and thermal Free Energies -2073.603578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1379 14.1038 0.4431 15.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2308 -121.6933 -156.5524 -24.4900 10.9042 -4.3621

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