GENERAL INFO

Title: 000155073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 F 1 N 3 O 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: -1660.16617972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8736 0.2149 1.2226 6.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7894 -136.4341 -123.2730 2.8183 -0.0960 6.7047

JOB |

Energies

Energy Value Units
SCF Done: -1660.16619103 Eh
Zero-point correction 0.217236 Eh
Thermal correction to Energy 0.233926 Eh
Thermal correction to Enthalpy 0.234870 Eh
Thermal correction to Gibbs Free Energy 0.171565 Eh
Sum of electronic and zero-point Energies -1659.948955 Eh
Sum of electronic and thermal Energies -1659.932265 Eh
Sum of electronic and thermal Enthalpies -1659.931321 Eh
Sum of electronic and thermal Free Energies -1659.994626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8735 0.0859 -1.2396 6.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2341 -137.7767 -121.8582 -3.6789 -0.3031 -4.9076

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