GENERAL INFO

Title: 000240164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10FNO3S
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: -1202.24221080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 -2.1377 0.6051 2.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7097 -111.5566 -100.8979 -0.5420 1.8807 3.3032

JOB |

Energies

Energy Value Units
SCF Done: -1202.24219845 Eh
Zero-point correction 0.190056 Eh
Thermal correction to Energy 0.206194 Eh
Thermal correction to Enthalpy 0.207138 Eh
Thermal correction to Gibbs Free Energy 0.142960 Eh
Sum of electronic and zero-point Energies -1202.052143 Eh
Sum of electronic and thermal Energies -1202.036004 Eh
Sum of electronic and thermal Enthalpies -1202.035060 Eh
Sum of electronic and thermal Free Energies -1202.099238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0503 -0.6993 -2.1080 2.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6533 -101.2161 -111.3988 -1.3717 1.1187 -3.7759

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