GENERAL INFO

Title: 000250039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13FN2OS
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: -1184.69653052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1493 -0.5560 0.0034 3.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5153 -109.0186 -105.1120 -0.7945 -0.0504 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1184.69650516 Eh
Zero-point correction 0.232483 Eh
Thermal correction to Energy 0.248962 Eh
Thermal correction to Enthalpy 0.249906 Eh
Thermal correction to Gibbs Free Energy 0.186001 Eh
Sum of electronic and zero-point Energies -1184.464022 Eh
Sum of electronic and thermal Energies -1184.447543 Eh
Sum of electronic and thermal Enthalpies -1184.446599 Eh
Sum of electronic and thermal Free Energies -1184.510504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1339 0.6358 -0.0012 3.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8930 -109.0300 -105.1117 -0.4998 0.0527 0.0191

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