GENERAL INFO

Title: 000295687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14BrN3O2S
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: -1266.87554739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0417 0.7391 0.0115 1.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0324 -137.3369 -142.7900 31.5324 1.2159 -0.2501

JOB |

Energies

Energy Value Units
SCF Done: -1266.87550934 Eh
Zero-point correction 0.258313 Eh
Thermal correction to Energy 0.279228 Eh
Thermal correction to Enthalpy 0.280172 Eh
Thermal correction to Gibbs Free Energy 0.205049 Eh
Sum of electronic and zero-point Energies -1266.617196 Eh
Sum of electronic and thermal Energies -1266.596282 Eh
Sum of electronic and thermal Enthalpies -1266.595337 Eh
Sum of electronic and thermal Free Energies -1266.670461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6992 -1.0696 0.0079 1.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6842 -114.9872 -142.7603 -26.6029 0.0136 0.0524

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