GENERAL INFO

Title: 000185094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1134.33381344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1769 -4.0141 2.3798 5.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2029 -134.0902 -115.2319 -0.4118 -5.2480 1.2786

JOB |

Energies

Energy Value Units
SCF Done: -1134.33381816 Eh
Zero-point correction 0.220741 Eh
Thermal correction to Energy 0.238797 Eh
Thermal correction to Enthalpy 0.239741 Eh
Thermal correction to Gibbs Free Energy 0.172022 Eh
Sum of electronic and zero-point Energies -1134.113078 Eh
Sum of electronic and thermal Energies -1134.095021 Eh
Sum of electronic and thermal Enthalpies -1134.094077 Eh
Sum of electronic and thermal Free Energies -1134.161796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6719 -4.1189 2.7875 5.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5760 -133.6885 -117.4692 8.4265 -6.3944 4.5051

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