GENERAL INFO

Title: 000234870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20BrN3O5S
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: -1457.64427859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1362 -0.2546 -5.1633 5.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7227 -175.3131 -158.1302 23.9295 0.3392 0.8780

JOB |

Energies

Energy Value Units
SCF Done: -1457.64425330 Eh
Zero-point correction 0.327830 Eh
Thermal correction to Energy 0.354308 Eh
Thermal correction to Enthalpy 0.355252 Eh
Thermal correction to Gibbs Free Energy 0.265531 Eh
Sum of electronic and zero-point Energies -1457.316423 Eh
Sum of electronic and thermal Energies -1457.289945 Eh
Sum of electronic and thermal Enthalpies -1457.289001 Eh
Sum of electronic and thermal Free Energies -1457.378723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7560 1.9463 4.8639 5.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2829 -181.4792 -160.7325 -14.6481 1.7224 8.3811

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