GENERAL INFO

Title: 000292577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4FNO2S2
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: -1369.30813247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5736 0.0007 -0.6039 4.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3294 -83.3079 -94.2835 -0.0026 -1.2351 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -1369.30813216 Eh
Zero-point correction 0.098134 Eh
Thermal correction to Energy 0.110915 Eh
Thermal correction to Enthalpy 0.111859 Eh
Thermal correction to Gibbs Free Energy 0.055673 Eh
Sum of electronic and zero-point Energies -1369.209998 Eh
Sum of electronic and thermal Energies -1369.197217 Eh
Sum of electronic and thermal Enthalpies -1369.196273 Eh
Sum of electronic and thermal Free Energies -1369.252460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5702 0.0004 -0.6293 4.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0314 -83.3079 -94.1730 -0.0008 -0.9750 -0.0006

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