GENERAL INFO

Title: 000218742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17BrN2O4S2
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: -1647.86880155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1656 -2.4474 -0.0071 4.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3805 -144.1413 -142.2089 4.2186 4.7280 3.4850

JOB |

Energies

Energy Value Units
SCF Done: -1647.86883986 Eh
Zero-point correction 0.275008 Eh
Thermal correction to Energy 0.299279 Eh
Thermal correction to Enthalpy 0.300223 Eh
Thermal correction to Gibbs Free Energy 0.213855 Eh
Sum of electronic and zero-point Energies -1647.593832 Eh
Sum of electronic and thermal Energies -1647.569561 Eh
Sum of electronic and thermal Enthalpies -1647.568616 Eh
Sum of electronic and thermal Free Energies -1647.654985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0701 2.4202 0.8527 4.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6480 -145.6928 -140.1017 -4.8758 -5.9420 1.7364

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