GENERAL INFO

Title: 000124789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 N 5 O 6 P 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: -1467.16164707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6872 -7.0806 -2.4727 8.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8044 -140.7216 -157.9391 22.5128 12.2234 5.9817

JOB |

Energies

Energy Value Units
SCF Done: -1467.16164126 Eh
Zero-point correction 0.251814 Eh
Thermal correction to Energy 0.274453 Eh
Thermal correction to Enthalpy 0.275397 Eh
Thermal correction to Gibbs Free Energy 0.196524 Eh
Sum of electronic and zero-point Energies -1466.909828 Eh
Sum of electronic and thermal Energies -1466.887189 Eh
Sum of electronic and thermal Enthalpies -1466.886244 Eh
Sum of electronic and thermal Free Energies -1466.965117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6069 0.1922 7.5361 8.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9397 -159.9107 -139.2983 -2.9556 -24.0022 0.9485

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