GENERAL INFO

Title: 000266929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10BrN3O6
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: -938.574272260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8451 0.5635 2.1334 8.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6870 -105.5869 -121.6260 -8.6599 -10.1837 -0.9703

JOB |

Energies

Energy Value Units
SCF Done: -938.574296568 Eh
Zero-point correction 0.193703 Eh
Thermal correction to Energy 0.211609 Eh
Thermal correction to Enthalpy 0.212553 Eh
Thermal correction to Gibbs Free Energy 0.145088 Eh
Sum of electronic and zero-point Energies -938.380594 Eh
Sum of electronic and thermal Energies -938.362688 Eh
Sum of electronic and thermal Enthalpies -938.361744 Eh
Sum of electronic and thermal Free Energies -938.429209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8703 2.0199 -0.6216 8.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3771 -113.7229 -115.8212 17.7082 0.1315 5.9886

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