GENERAL INFO

Title: 000214240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18FNO2S
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: -1208.01828767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5746 -3.8791 1.9275 5.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2831 -127.4799 -116.8560 2.6009 -1.2201 9.6629

JOB |

Energies

Energy Value Units
SCF Done: -1208.01811025 Eh
Zero-point correction 0.288691 Eh
Thermal correction to Energy 0.306214 Eh
Thermal correction to Enthalpy 0.307158 Eh
Thermal correction to Gibbs Free Energy 0.240408 Eh
Sum of electronic and zero-point Energies -1207.729419 Eh
Sum of electronic and thermal Energies -1207.711896 Eh
Sum of electronic and thermal Enthalpies -1207.710952 Eh
Sum of electronic and thermal Free Energies -1207.777702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6159 -4.2969 -0.2971 5.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5971 -132.3933 -111.1246 2.9765 0.6241 -0.5115

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