GENERAL INFO

Title: 000241193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14FN3S
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: -1164.89016416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9336 1.9644 -0.3654 6.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6702 -102.1305 -113.0868 19.3550 7.8499 -1.6658

JOB |

Energies

Energy Value Units
SCF Done: -1164.89017592 Eh
Zero-point correction 0.246022 Eh
Thermal correction to Energy 0.262921 Eh
Thermal correction to Enthalpy 0.263865 Eh
Thermal correction to Gibbs Free Energy 0.199187 Eh
Sum of electronic and zero-point Energies -1164.644154 Eh
Sum of electronic and thermal Energies -1164.627255 Eh
Sum of electronic and thermal Enthalpies -1164.626311 Eh
Sum of electronic and thermal Free Energies -1164.690989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0740 1.4918 -0.2835 6.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2030 -107.0082 -113.5771 -15.4418 -12.3247 -0.7508

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