GENERAL INFO

Title: 000290386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13FN4O3S2
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: -1842.17734012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3964 -4.8116 -2.3595 9.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4867 -133.5000 -156.4113 13.9862 -32.6099 3.7469

JOB |

Energies

Energy Value Units
SCF Done: -1842.17728015 Eh
Zero-point correction 0.248856 Eh
Thermal correction to Energy 0.271763 Eh
Thermal correction to Enthalpy 0.272708 Eh
Thermal correction to Gibbs Free Energy 0.192353 Eh
Sum of electronic and zero-point Energies -1841.928424 Eh
Sum of electronic and thermal Energies -1841.905517 Eh
Sum of electronic and thermal Enthalpies -1841.904572 Eh
Sum of electronic and thermal Free Energies -1841.984927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2148 4.8832 -2.7425 9.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3149 -138.2972 -156.7067 19.9532 30.5707 -7.7125

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