GENERAL INFO

Title: 000016281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Br 2 N 1 O 1 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: -1020.19441695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1876 -0.9194 0.2800 1.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2923 -143.9035 -128.5656 -4.1277 -0.7733 2.8195

JOB |

Energies

Energy Value Units
SCF Done: -1020.19445099 Eh
Zero-point correction 0.245218 Eh
Thermal correction to Energy 0.264654 Eh
Thermal correction to Enthalpy 0.265599 Eh
Thermal correction to Gibbs Free Energy 0.190842 Eh
Sum of electronic and zero-point Energies -1019.949233 Eh
Sum of electronic and thermal Energies -1019.929797 Eh
Sum of electronic and thermal Enthalpies -1019.928852 Eh
Sum of electronic and thermal Free Energies -1020.003609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1869 -0.9039 -0.3310 1.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0480 -142.7093 -129.3057 5.4983 -0.2828 -4.5232

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