GENERAL INFO

Title: 000190498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 F 2 N 5 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: -1104.65108284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4438 -3.7629 0.0220 6.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3872 -75.1091 -92.5661 -10.8345 -0.3178 0.6081

JOB |

Energies

Energy Value Units
SCF Done: -1104.65108059 Eh
Zero-point correction 0.164118 Eh
Thermal correction to Energy 0.178411 Eh
Thermal correction to Enthalpy 0.179355 Eh
Thermal correction to Gibbs Free Energy 0.120820 Eh
Sum of electronic and zero-point Energies -1104.486963 Eh
Sum of electronic and thermal Energies -1104.472669 Eh
Sum of electronic and thermal Enthalpies -1104.471725 Eh
Sum of electronic and thermal Free Energies -1104.530261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4304 3.7823 -0.0169 6.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7731 -74.1801 -92.5853 9.2891 -0.0937 -0.0332

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