GENERAL INFO

Title: 000104767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 N 5 O 7 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: -1541.07370256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9949 2.0138 3.5245 9.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3822 -142.9349 -147.2748 13.7032 -19.3814 7.4717

JOB |

Energies

Energy Value Units
SCF Done: -1541.07364108 Eh
Zero-point correction 0.233558 Eh
Thermal correction to Energy 0.256632 Eh
Thermal correction to Enthalpy 0.257576 Eh
Thermal correction to Gibbs Free Energy 0.178838 Eh
Sum of electronic and zero-point Energies -1540.840083 Eh
Sum of electronic and thermal Energies -1540.817009 Eh
Sum of electronic and thermal Enthalpies -1540.816065 Eh
Sum of electronic and thermal Free Energies -1540.894803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1800 1.5115 3.2899 9.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7747 -142.8413 -149.1363 25.0327 -20.1715 10.6965

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