GENERAL INFO

Title: 000097537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Br 1 N 3 O 6 S 1
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: -1686.43357026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2446 4.6988 -0.5410 5.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8488 -181.2115 -185.2809 6.7590 -24.3163 -4.8060

JOB |

Energies

Energy Value Units
SCF Done: -1686.43350953 Eh
Zero-point correction 0.380986 Eh
Thermal correction to Energy 0.410570 Eh
Thermal correction to Enthalpy 0.411514 Eh
Thermal correction to Gibbs Free Energy 0.313369 Eh
Sum of electronic and zero-point Energies -1686.052524 Eh
Sum of electronic and thermal Energies -1686.022939 Eh
Sum of electronic and thermal Enthalpies -1686.021995 Eh
Sum of electronic and thermal Free Energies -1686.120141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6879 -4.9049 1.2695 5.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2996 -177.8719 -186.3041 15.8317 17.9958 4.6006

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