GENERAL INFO

Title: 000218745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19BrN2O4S2
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: -1687.11917308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5320 1.2728 -1.4102 6.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1298 -149.0712 -146.8902 2.0808 -1.8224 -0.2750

JOB |

Energies

Energy Value Units
SCF Done: -1687.11913977 Eh
Zero-point correction 0.302827 Eh
Thermal correction to Energy 0.328429 Eh
Thermal correction to Enthalpy 0.329373 Eh
Thermal correction to Gibbs Free Energy 0.238581 Eh
Sum of electronic and zero-point Energies -1686.816313 Eh
Sum of electronic and thermal Energies -1686.790710 Eh
Sum of electronic and thermal Enthalpies -1686.789766 Eh
Sum of electronic and thermal Free Energies -1686.880559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4518 -1.7681 1.2357 6.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8566 -147.8355 -147.1354 -0.8375 1.6451 -1.0060

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