GENERAL INFO

Title: 000055295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 N 2 O 3 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: -1170.16432038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5043 -5.5262 -0.4667 6.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5777 -126.0812 -121.5758 25.7033 2.5291 0.4658

JOB |

Energies

Energy Value Units
SCF Done: -1170.16426969 Eh
Zero-point correction 0.184217 Eh
Thermal correction to Energy 0.201743 Eh
Thermal correction to Enthalpy 0.202687 Eh
Thermal correction to Gibbs Free Energy 0.134740 Eh
Sum of electronic and zero-point Energies -1169.980053 Eh
Sum of electronic and thermal Energies -1169.962526 Eh
Sum of electronic and thermal Enthalpies -1169.961582 Eh
Sum of electronic and thermal Free Energies -1170.029530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0601 -5.7256 0.0328 6.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8082 -124.4558 -121.6873 31.9346 -0.1385 0.1025

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