GENERAL INFO

Title: 000078585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 3 N 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: -1154.45214747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4625 -3.2736 0.1340 5.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4499 -90.2878 -99.1572 -6.5767 -5.7907 1.2699

JOB |

Energies

Energy Value Units
SCF Done: -1154.45213937 Eh
Zero-point correction 0.166889 Eh
Thermal correction to Energy 0.181547 Eh
Thermal correction to Enthalpy 0.182491 Eh
Thermal correction to Gibbs Free Energy 0.121608 Eh
Sum of electronic and zero-point Energies -1154.285250 Eh
Sum of electronic and thermal Energies -1154.270592 Eh
Sum of electronic and thermal Enthalpies -1154.269648 Eh
Sum of electronic and thermal Free Energies -1154.330531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3866 2.9784 -1.5938 5.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1120 -94.9021 -93.9335 -0.9151 8.8443 -4.4050

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