GENERAL INFO

Title: 000001913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1465.94534246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8386 1.2302 -1.6115 2.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7767 -148.2132 -149.5132 -6.2336 5.8727 0.9224

JOB |

Energies

Energy Value Units
SCF Done: -1465.94529197 Eh
Zero-point correction 0.230820 Eh
Thermal correction to Energy 0.252232 Eh
Thermal correction to Enthalpy 0.253176 Eh
Thermal correction to Gibbs Free Energy 0.178115 Eh
Sum of electronic and zero-point Energies -1465.714472 Eh
Sum of electronic and thermal Energies -1465.693060 Eh
Sum of electronic and thermal Enthalpies -1465.692116 Eh
Sum of electronic and thermal Free Energies -1465.767177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2284 -1.8333 -1.1822 2.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8467 -144.0919 -148.3576 -13.1495 -4.9096 0.1723

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