GENERAL INFO

Title: 000095109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61255
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: -1178.51938113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3082 3.1953 2.3475 5.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0871 -100.1460 -108.8816 -17.7816 8.0117 1.6984

JOB |

Energies

Energy Value Units
SCF Done: -1178.51937875 Eh
Zero-point correction 0.191905 Eh
Thermal correction to Energy 0.206741 Eh
Thermal correction to Enthalpy 0.207685 Eh
Thermal correction to Gibbs Free Energy 0.145751 Eh
Sum of electronic and zero-point Energies -1178.327474 Eh
Sum of electronic and thermal Energies -1178.312637 Eh
Sum of electronic and thermal Enthalpies -1178.311693 Eh
Sum of electronic and thermal Free Energies -1178.373628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2881 -3.0858 2.5162 5.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6093 -100.7352 -108.6329 -18.6238 -6.7733 -1.8376

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