GENERAL INFO

Title: 000250050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15FN2OS
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: -1223.94753808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4534 0.8799 1.6416 3.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3090 -115.4517 -116.5770 -0.4650 -12.5936 -0.9071

JOB |

Energies

Energy Value Units
SCF Done: -1223.94753336 Eh
Zero-point correction 0.260503 Eh
Thermal correction to Energy 0.279349 Eh
Thermal correction to Enthalpy 0.280293 Eh
Thermal correction to Gibbs Free Energy 0.208682 Eh
Sum of electronic and zero-point Energies -1223.687030 Eh
Sum of electronic and thermal Energies -1223.668185 Eh
Sum of electronic and thermal Enthalpies -1223.667240 Eh
Sum of electronic and thermal Free Energies -1223.738852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4323 0.8941 1.6643 3.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7002 -115.4166 -116.4842 0.1288 -12.6550 -1.2846

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