GENERAL INFO

Title: 000190518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1143.91667275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3513 1.5269 -0.3220 6.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2121 -78.2275 -99.1906 -5.7458 0.7876 -1.6541

JOB |

Energies

Energy Value Units
SCF Done: -1143.91669077 Eh
Zero-point correction 0.192330 Eh
Thermal correction to Energy 0.208272 Eh
Thermal correction to Enthalpy 0.209216 Eh
Thermal correction to Gibbs Free Energy 0.146715 Eh
Sum of electronic and zero-point Energies -1143.724360 Eh
Sum of electronic and thermal Energies -1143.708419 Eh
Sum of electronic and thermal Enthalpies -1143.707475 Eh
Sum of electronic and thermal Free Energies -1143.769975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3930 1.3796 0.0061 6.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6471 -77.5658 -99.2516 4.2061 0.4143 1.0174

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