GENERAL INFO

Title: 000270977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Br2N8O2S
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: -1398.88651185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5335 -0.1944 2.8268 6.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6154 -150.7531 -163.7273 -4.2831 -22.1098 5.4662

JOB |

Energies

Energy Value Units
SCF Done: -1398.88649570 Eh
Zero-point correction 0.215856 Eh
Thermal correction to Energy 0.239402 Eh
Thermal correction to Enthalpy 0.240346 Eh
Thermal correction to Gibbs Free Energy 0.158654 Eh
Sum of electronic and zero-point Energies -1398.670640 Eh
Sum of electronic and thermal Energies -1398.647093 Eh
Sum of electronic and thermal Enthalpies -1398.646149 Eh
Sum of electronic and thermal Free Energies -1398.727842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5571 -0.1460 2.7835 6.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4123 -151.6938 -162.7042 -2.5614 -21.3105 5.2211

Report data Creative Commons License
This HTML file Creative Commons License