GENERAL INFO

Title: 000209824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Br 1 N 2 O 5 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: -1398.93026595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7227 4.2485 1.3265 4.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5616 -146.8041 -158.2537 -1.2081 1.6610 -2.7639

JOB |

Energies

Energy Value Units
SCF Done: -1398.93029533 Eh
Zero-point correction 0.248425 Eh
Thermal correction to Energy 0.270078 Eh
Thermal correction to Enthalpy 0.271022 Eh
Thermal correction to Gibbs Free Energy 0.194361 Eh
Sum of electronic and zero-point Energies -1398.681871 Eh
Sum of electronic and thermal Energies -1398.660218 Eh
Sum of electronic and thermal Enthalpies -1398.659274 Eh
Sum of electronic and thermal Free Energies -1398.735934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7974 -4.6407 -0.7789 4.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8939 -150.0067 -157.5451 11.5524 -1.4670 -5.4728

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