GENERAL INFO

Title: 000134352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1167.85112710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5530 -2.4522 -0.3370 3.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8566 -126.2152 -114.9939 2.3327 -6.5510 0.3014

JOB |

Energies

Energy Value Units
SCF Done: -1167.85112574 Eh
Zero-point correction 0.153609 Eh
Thermal correction to Energy 0.169874 Eh
Thermal correction to Enthalpy 0.170818 Eh
Thermal correction to Gibbs Free Energy 0.106812 Eh
Sum of electronic and zero-point Energies -1167.697516 Eh
Sum of electronic and thermal Energies -1167.681252 Eh
Sum of electronic and thermal Enthalpies -1167.680308 Eh
Sum of electronic and thermal Free Energies -1167.744313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7342 -1.7608 -1.4394 3.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3265 -122.1333 -117.3625 3.5497 -4.0664 -6.9103

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