GENERAL INFO

Title: 000279820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20BrN3O6S
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: -1647.17948285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0968 -1.9948 2.1152 4.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3701 -177.4674 -168.3767 -0.3606 16.7553 3.0890

JOB |

Energies

Energy Value Units
SCF Done: -1647.17946704 Eh
Zero-point correction 0.352668 Eh
Thermal correction to Energy 0.382171 Eh
Thermal correction to Enthalpy 0.383115 Eh
Thermal correction to Gibbs Free Energy 0.283280 Eh
Sum of electronic and zero-point Energies -1646.826799 Eh
Sum of electronic and thermal Energies -1646.797296 Eh
Sum of electronic and thermal Enthalpies -1646.796352 Eh
Sum of electronic and thermal Free Energies -1646.896187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8373 2.2234 -2.2473 4.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2511 -176.9537 -168.3918 -5.4243 -15.3998 1.0690

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