GENERAL INFO

Title: 000125488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 2 N 1 O 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: -1257.75022864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5370 3.3944 1.4282 3.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3377 -97.0893 -91.3945 -4.6023 8.0023 -0.9775

JOB |

Energies

Energy Value Units
SCF Done: -1257.75019598 Eh
Zero-point correction 0.092586 Eh
Thermal correction to Energy 0.107092 Eh
Thermal correction to Enthalpy 0.108037 Eh
Thermal correction to Gibbs Free Energy 0.049138 Eh
Sum of electronic and zero-point Energies -1257.657610 Eh
Sum of electronic and thermal Energies -1257.643104 Eh
Sum of electronic and thermal Enthalpies -1257.642159 Eh
Sum of electronic and thermal Free Energies -1257.701058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3501 3.5322 1.2755 3.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5094 -97.2115 -92.0931 -5.5693 8.4867 -0.0422

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