GENERAL INFO

Title: 000264690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20BrNO2S2
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: -1520.75742397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9167 -1.4338 -1.6049 5.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7390 -129.5541 -151.2324 4.4194 -1.4808 -7.1549

JOB |

Energies

Energy Value Units
SCF Done: -1520.75732897 Eh
Zero-point correction 0.303134 Eh
Thermal correction to Energy 0.326972 Eh
Thermal correction to Enthalpy 0.327917 Eh
Thermal correction to Gibbs Free Energy 0.246167 Eh
Sum of electronic and zero-point Energies -1520.454195 Eh
Sum of electronic and thermal Energies -1520.430357 Eh
Sum of electronic and thermal Enthalpies -1520.429412 Eh
Sum of electronic and thermal Free Energies -1520.511162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7569 0.3818 -2.4538 5.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1628 -129.1617 -153.1505 1.7777 5.0617 0.8961

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