GENERAL INFO

Title: 000008992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 3 N 3 O 4 S 2
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: -1867.54401528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1671 -8.4500 -3.0317 9.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3453 -123.9803 -137.8687 -30.1309 12.0582 -8.4512

JOB |

Energies

Energy Value Units
SCF Done: -1867.54401414 Eh
Zero-point correction 0.147898 Eh
Thermal correction to Energy 0.166914 Eh
Thermal correction to Enthalpy 0.167858 Eh
Thermal correction to Gibbs Free Energy 0.101042 Eh
Sum of electronic and zero-point Energies -1867.396116 Eh
Sum of electronic and thermal Energies -1867.377100 Eh
Sum of electronic and thermal Enthalpies -1867.376156 Eh
Sum of electronic and thermal Free Energies -1867.442972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1864 8.4424 3.0454 9.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0098 -121.4476 -138.8996 30.6300 -12.2745 -6.9023

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