GENERAL INFO

Title: 000140887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 1 F 3 N 1 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: -1595.45146949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7898 -2.2410 0.1324 3.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3438 -107.3111 -108.8597 10.6411 -0.7438 -0.1397

JOB |

Energies

Energy Value Units
SCF Done: -1595.45147087 Eh
Zero-point correction 0.126134 Eh
Thermal correction to Energy 0.139246 Eh
Thermal correction to Enthalpy 0.140190 Eh
Thermal correction to Gibbs Free Energy 0.084960 Eh
Sum of electronic and zero-point Energies -1595.325337 Eh
Sum of electronic and thermal Energies -1595.312225 Eh
Sum of electronic and thermal Enthalpies -1595.311281 Eh
Sum of electronic and thermal Free Energies -1595.366511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7537 -2.2890 -0.0007 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8889 -105.6490 -108.8704 11.5224 -0.0061 -0.0008

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