GENERAL INFO

Title: 000072408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 1 N 3 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: -1111.26667430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2462 -6.6401 0.6278 7.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5161 -116.1222 -111.0591 2.3759 -4.6022 2.2413

JOB |

Energies

Energy Value Units
SCF Done: -1111.26663127 Eh
Zero-point correction 0.185619 Eh
Thermal correction to Energy 0.201445 Eh
Thermal correction to Enthalpy 0.202389 Eh
Thermal correction to Gibbs Free Energy 0.140948 Eh
Sum of electronic and zero-point Energies -1111.081012 Eh
Sum of electronic and thermal Energies -1111.065186 Eh
Sum of electronic and thermal Enthalpies -1111.064242 Eh
Sum of electronic and thermal Free Energies -1111.125684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6883 -6.9943 -0.3599 7.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8841 -119.4213 -110.8444 11.0861 -3.3758 -4.3381

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