GENERAL INFO

Title: 000100238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 3 N 2 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: -1343.82684891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1765 2.3301 -2.3981 4.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6453 -118.7664 -109.6080 7.5628 10.0057 3.3068

JOB |

Energies

Energy Value Units
SCF Done: -1343.82685499 Eh
Zero-point correction 0.189080 Eh
Thermal correction to Energy 0.206653 Eh
Thermal correction to Enthalpy 0.207597 Eh
Thermal correction to Gibbs Free Energy 0.140089 Eh
Sum of electronic and zero-point Energies -1343.637775 Eh
Sum of electronic and thermal Energies -1343.620202 Eh
Sum of electronic and thermal Enthalpies -1343.619258 Eh
Sum of electronic and thermal Free Energies -1343.686766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3593 1.8498 2.5619 4.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7057 -120.2448 -109.8122 -7.5583 9.2515 -3.5172

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