GENERAL INFO

Title: 000218737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15BrN2O4S2
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: -1608.61550055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0635 -1.3562 3.5939 4.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6415 -134.8283 -145.1282 3.8060 -18.0585 -1.9642

JOB |

Energies

Energy Value Units
SCF Done: -1608.61540811 Eh
Zero-point correction 0.247009 Eh
Thermal correction to Energy 0.269083 Eh
Thermal correction to Enthalpy 0.270027 Eh
Thermal correction to Gibbs Free Energy 0.189400 Eh
Sum of electronic and zero-point Energies -1608.368399 Eh
Sum of electronic and thermal Energies -1608.346325 Eh
Sum of electronic and thermal Enthalpies -1608.345381 Eh
Sum of electronic and thermal Free Energies -1608.426008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0225 3.8542 -0.2622 4.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0649 -139.6366 -138.1809 -19.3082 4.6615 5.6380

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