GENERAL INFO

Title: 000005228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 1 N 3 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: -1277.84249369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8896 -0.6415 -0.2283 5.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6278 -145.3631 -129.3427 -1.4049 5.1948 10.3059

JOB |

Energies

Energy Value Units
SCF Done: -1277.84247043 Eh
Zero-point correction 0.244441 Eh
Thermal correction to Energy 0.261398 Eh
Thermal correction to Enthalpy 0.262343 Eh
Thermal correction to Gibbs Free Energy 0.198248 Eh
Sum of electronic and zero-point Energies -1277.598030 Eh
Sum of electronic and thermal Energies -1277.581072 Eh
Sum of electronic and thermal Enthalpies -1277.580128 Eh
Sum of electronic and thermal Free Energies -1277.644222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8738 0.7886 0.1631 5.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0207 -149.1482 -126.1852 -0.0438 -3.5297 -5.5785

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