GENERAL INFO

Title: 000200783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Br 1 N 5 O 1 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: -1053.26176837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3053 0.5863 -1.8530 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4972 -108.5483 -119.4783 6.5128 -16.0173 5.1447

JOB |

Energies

Energy Value Units
SCF Done: -1053.26174113 Eh
Zero-point correction 0.221553 Eh
Thermal correction to Energy 0.239879 Eh
Thermal correction to Enthalpy 0.240823 Eh
Thermal correction to Gibbs Free Energy 0.172500 Eh
Sum of electronic and zero-point Energies -1053.040188 Eh
Sum of electronic and thermal Energies -1053.021862 Eh
Sum of electronic and thermal Enthalpies -1053.020918 Eh
Sum of electronic and thermal Free Energies -1053.089241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7342 1.6733 1.4632 2.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2852 -119.5585 -114.7960 -11.6665 -8.9786 -10.3784

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