GENERAL INFO

Title: 000023647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 F 3 N 1 O 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: -1439.84463330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6710 -1.7479 -0.0031 4.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9775 -114.6504 -132.3529 11.8010 0.4220 0.3524

JOB |

Energies

Energy Value Units
SCF Done: -1439.84463347 Eh
Zero-point correction 0.191676 Eh
Thermal correction to Energy 0.207256 Eh
Thermal correction to Enthalpy 0.208200 Eh
Thermal correction to Gibbs Free Energy 0.148841 Eh
Sum of electronic and zero-point Energies -1439.652957 Eh
Sum of electronic and thermal Energies -1439.637377 Eh
Sum of electronic and thermal Enthalpies -1439.636433 Eh
Sum of electronic and thermal Free Energies -1439.695793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7056 -1.6524 -0.0206 4.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7417 -114.3544 -132.3617 -11.6660 0.0774 0.0425

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