GENERAL INFO

Title: 000275258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7FN2OS2
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: -1464.94781975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0066 -0.5989 -1.3318 1.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4415 -118.9030 -99.7443 7.7616 -4.0125 1.4487

JOB |

Energies

Energy Value Units
SCF Done: -1464.94785510 Eh
Zero-point correction 0.151651 Eh
Thermal correction to Energy 0.165957 Eh
Thermal correction to Enthalpy 0.166902 Eh
Thermal correction to Gibbs Free Energy 0.108023 Eh
Sum of electronic and zero-point Energies -1464.796204 Eh
Sum of electronic and thermal Energies -1464.781898 Eh
Sum of electronic and thermal Enthalpies -1464.780954 Eh
Sum of electronic and thermal Free Energies -1464.839833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0124 -0.0950 1.4531 1.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3205 -114.4191 -103.4589 -9.7644 -0.1087 -7.2579

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