GENERAL INFO

Title: 000218754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21BrN2O4S2
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: -1726.36986941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6101 0.2286 -2.6164 3.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4090 -154.3312 -164.0773 -21.2290 -30.9598 2.0582

JOB |

Energies

Energy Value Units
SCF Done: -1726.36984447 Eh
Zero-point correction 0.330923 Eh
Thermal correction to Energy 0.357977 Eh
Thermal correction to Enthalpy 0.358921 Eh
Thermal correction to Gibbs Free Energy 0.265745 Eh
Sum of electronic and zero-point Energies -1726.038921 Eh
Sum of electronic and thermal Energies -1726.011867 Eh
Sum of electronic and thermal Enthalpies -1726.010923 Eh
Sum of electronic and thermal Free Energies -1726.104100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6546 -0.3202 -2.5610 3.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2700 -151.9042 -162.4376 -18.0699 29.9074 -3.8904

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