GENERAL INFO

Title: 000155303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 F 5 N 2 O 2 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: -2231.28667833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1640 -5.0576 -2.0459 7.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2416 -165.2819 -177.0325 31.0351 33.7537 -3.0454

JOB |

Energies

Energy Value Units
SCF Done: -2231.28671740 Eh
Zero-point correction 0.235655 Eh
Thermal correction to Energy 0.261226 Eh
Thermal correction to Enthalpy 0.262170 Eh
Thermal correction to Gibbs Free Energy 0.173991 Eh
Sum of electronic and zero-point Energies -2231.051062 Eh
Sum of electronic and thermal Energies -2231.025491 Eh
Sum of electronic and thermal Enthalpies -2231.024547 Eh
Sum of electronic and thermal Free Energies -2231.112727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0858 5.5047 -0.5208 7.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8894 -169.5336 -172.2030 -47.2031 -15.6478 -6.1012

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