GENERAL INFO

Title: 000012862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 2 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: -1107.01041901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7385 0.0179 0.5236 4.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4787 -97.6381 -86.3760 4.3407 -1.0198 7.7114

JOB |

Energies

Energy Value Units
SCF Done: -1107.01038357 Eh
Zero-point correction 0.126096 Eh
Thermal correction to Energy 0.138475 Eh
Thermal correction to Enthalpy 0.139419 Eh
Thermal correction to Gibbs Free Energy 0.083372 Eh
Sum of electronic and zero-point Energies -1106.884287 Eh
Sum of electronic and thermal Energies -1106.871908 Eh
Sum of electronic and thermal Enthalpies -1106.870964 Eh
Sum of electronic and thermal Free Energies -1106.927011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7675 -0.0359 0.0039 4.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4912 -102.0147 -82.3627 4.5460 -0.1524 0.3002

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