GENERAL INFO

Title: 000135796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70129
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: -1617.42751602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3768 -5.5906 2.2102 12.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9064 -172.4543 -153.9964 30.5839 15.3712 -5.3530

JOB |

Energies

Energy Value Units
SCF Done: -1617.42752554 Eh
Zero-point correction 0.257797 Eh
Thermal correction to Energy 0.283475 Eh
Thermal correction to Enthalpy 0.284419 Eh
Thermal correction to Gibbs Free Energy 0.199317 Eh
Sum of electronic and zero-point Energies -1617.169728 Eh
Sum of electronic and thermal Energies -1617.144051 Eh
Sum of electronic and thermal Enthalpies -1617.143107 Eh
Sum of electronic and thermal Free Energies -1617.228208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5462 -2.3704 1.6011 12.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6387 -153.0279 -167.2288 -1.1112 33.4369 1.8004

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