GENERAL INFO

Title: 000276212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8FNO2S
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: -973.740127169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9660 -0.8438 0.2053 10.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6949 -71.4637 -85.3191 -2.8661 0.8435 1.0101

JOB |

Energies

Energy Value Units
SCF Done: -973.740133414 Eh
Zero-point correction 0.141758 Eh
Thermal correction to Energy 0.154232 Eh
Thermal correction to Enthalpy 0.155176 Eh
Thermal correction to Gibbs Free Energy 0.103322 Eh
Sum of electronic and zero-point Energies -973.598376 Eh
Sum of electronic and thermal Energies -973.585902 Eh
Sum of electronic and thermal Enthalpies -973.584958 Eh
Sum of electronic and thermal Free Energies -973.636812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9711 0.7027 -0.3970 10.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7092 -71.3268 -85.4140 2.6390 -0.7338 0.4160

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