GENERAL INFO

Title: 000254690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrN4O6
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: -1070.12411786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1446 -0.9382 -3.0865 9.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4624 -141.9847 -131.8801 -11.4666 -5.0179 -2.7909

JOB |

Energies

Energy Value Units
SCF Done: -1070.12408278 Eh
Zero-point correction 0.225062 Eh
Thermal correction to Energy 0.244483 Eh
Thermal correction to Enthalpy 0.245427 Eh
Thermal correction to Gibbs Free Energy 0.176086 Eh
Sum of electronic and zero-point Energies -1069.899021 Eh
Sum of electronic and thermal Energies -1069.879600 Eh
Sum of electronic and thermal Enthalpies -1069.878656 Eh
Sum of electronic and thermal Free Energies -1069.947996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6297 -2.5682 -3.5990 9.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7776 -137.1406 -134.2593 0.7722 -10.7195 -4.1211

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