GENERAL INFO

Title: 000263421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7BrN2OS
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: -828.392197832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4431 -1.3690 -0.3751 5.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6990 -80.4406 -82.2523 5.2365 0.2401 -0.0260

JOB |

Energies

Energy Value Units
SCF Done: -828.392239842 Eh
Zero-point correction 0.125629 Eh
Thermal correction to Energy 0.137290 Eh
Thermal correction to Enthalpy 0.138234 Eh
Thermal correction to Gibbs Free Energy 0.085426 Eh
Sum of electronic and zero-point Energies -828.266611 Eh
Sum of electronic and thermal Energies -828.254950 Eh
Sum of electronic and thermal Enthalpies -828.254006 Eh
Sum of electronic and thermal Free Energies -828.306814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1809 -2.1903 0.0051 5.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1296 -82.5326 -82.2550 -4.4399 -0.0519 -0.0189

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