GENERAL INFO

Title: 000001916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/556
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: -1617.42439550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1073 1.4554 -3.1975 15.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7721 -140.6435 -161.8781 6.2723 20.0687 8.7294

JOB |

Energies

Energy Value Units
SCF Done: -1617.42442955 Eh
Zero-point correction 0.257616 Eh
Thermal correction to Energy 0.283579 Eh
Thermal correction to Enthalpy 0.284523 Eh
Thermal correction to Gibbs Free Energy 0.198140 Eh
Sum of electronic and zero-point Energies -1617.166813 Eh
Sum of electronic and thermal Energies -1617.140850 Eh
Sum of electronic and thermal Enthalpies -1617.139906 Eh
Sum of electronic and thermal Free Energies -1617.226289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1346 -5.5707 3.1188 15.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4907 -153.0231 -160.6802 -25.7837 -21.1777 6.3539

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