GENERAL INFO

Title: 000057786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 F 6 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: -1472.80540020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8680 -2.2584 -0.2736 7.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9970 -110.4490 -118.0938 2.3346 0.1427 0.5482

JOB |

Energies

Energy Value Units
SCF Done: -1472.80538257 Eh
Zero-point correction 0.139179 Eh
Thermal correction to Energy 0.155622 Eh
Thermal correction to Enthalpy 0.156566 Eh
Thermal correction to Gibbs Free Energy 0.093205 Eh
Sum of electronic and zero-point Energies -1472.666204 Eh
Sum of electronic and thermal Energies -1472.649760 Eh
Sum of electronic and thermal Enthalpies -1472.648816 Eh
Sum of electronic and thermal Free Energies -1472.712177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9433 -2.0341 -0.0092 7.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2211 -110.6329 -118.1305 2.9388 0.0522 -0.0112

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