GENERAL INFO

Title: 000095110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 1 N 4 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: -1178.52210675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6399 2.3111 -2.0583 4.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6146 -101.4655 -114.5814 -8.6012 23.8704 -3.8682

JOB |

Energies

Energy Value Units
SCF Done: -1178.52210939 Eh
Zero-point correction 0.192318 Eh
Thermal correction to Energy 0.206979 Eh
Thermal correction to Enthalpy 0.207924 Eh
Thermal correction to Gibbs Free Energy 0.147426 Eh
Sum of electronic and zero-point Energies -1178.329791 Eh
Sum of electronic and thermal Energies -1178.315130 Eh
Sum of electronic and thermal Enthalpies -1178.314186 Eh
Sum of electronic and thermal Free Energies -1178.374683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7449 -2.5832 1.5309 4.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5367 -105.2352 -106.4899 -25.5787 -0.9695 -4.3409

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