GENERAL INFO

Title: 000207607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 N 2 O 4 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: -1246.34741669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3122 -3.1560 0.6812 5.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8461 -141.3495 -128.0949 -17.4821 -3.1795 -8.7171

JOB |

Energies

Energy Value Units
SCF Done: -1246.34742886 Eh
Zero-point correction 0.207852 Eh
Thermal correction to Energy 0.227587 Eh
Thermal correction to Enthalpy 0.228532 Eh
Thermal correction to Gibbs Free Energy 0.156638 Eh
Sum of electronic and zero-point Energies -1246.139577 Eh
Sum of electronic and thermal Energies -1246.119841 Eh
Sum of electronic and thermal Enthalpies -1246.118897 Eh
Sum of electronic and thermal Free Energies -1246.190791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2507 -0.7562 3.2216 5.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7745 -127.5426 -140.9518 -6.1830 -16.7046 -9.9840

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