GENERAL INFO

Title: 000135795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 N 5 O 8 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: -1617.42553755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6531 7.8702 -0.8699 12.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0084 -154.0991 -152.4440 -42.2906 -7.2697 0.0854

JOB |

Energies

Energy Value Units
SCF Done: -1617.42559025 Eh
Zero-point correction 0.257597 Eh
Thermal correction to Energy 0.283555 Eh
Thermal correction to Enthalpy 0.284499 Eh
Thermal correction to Gibbs Free Energy 0.198704 Eh
Sum of electronic and zero-point Energies -1617.167993 Eh
Sum of electronic and thermal Energies -1617.142035 Eh
Sum of electronic and thermal Enthalpies -1617.141091 Eh
Sum of electronic and thermal Free Energies -1617.226886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0881 7.2897 -0.9796 12.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6092 -143.4901 -153.5756 35.1337 -18.3302 0.7955

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