GENERAL INFO

Title: 000218747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129339
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: -1687.12406270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5120 -1.2722 -0.0861 4.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4046 -154.4494 -148.6481 28.3571 3.9167 2.2198

JOB |

Energies

Energy Value Units
SCF Done: -1687.12398986 Eh
Zero-point correction 0.302543 Eh
Thermal correction to Energy 0.326479 Eh
Thermal correction to Enthalpy 0.327424 Eh
Thermal correction to Gibbs Free Energy 0.244007 Eh
Sum of electronic and zero-point Energies -1686.821447 Eh
Sum of electronic and thermal Energies -1686.797511 Eh
Sum of electronic and thermal Enthalpies -1686.796566 Eh
Sum of electronic and thermal Free Energies -1686.879983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4064 -1.6021 -0.0207 4.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4451 -148.5172 -149.2385 -27.1308 0.3424 -3.2353

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