GENERAL INFO

Title: 000285410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13FN2O3S
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: -1411.18932098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8600 1.5713 3.2800 4.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9383 -129.2466 -133.5110 3.0097 11.6333 6.9345

JOB |

Energies

Energy Value Units
SCF Done: -1411.18938448 Eh
Zero-point correction 0.255371 Eh
Thermal correction to Energy 0.275832 Eh
Thermal correction to Enthalpy 0.276776 Eh
Thermal correction to Gibbs Free Energy 0.202792 Eh
Sum of electronic and zero-point Energies -1410.934013 Eh
Sum of electronic and thermal Energies -1410.913553 Eh
Sum of electronic and thermal Enthalpies -1410.912609 Eh
Sum of electronic and thermal Free Energies -1410.986593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8305 3.5511 0.8866 4.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5976 -124.4253 -137.8178 9.4088 4.8039 -3.3108

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