GENERAL INFO

Title: 000001912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1465.42241203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7703 5.0770 -6.6995 10.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3167 -172.1623 -175.5909 -16.1405 23.4303 4.7153

JOB |

Energies

Energy Value Units
SCF Done: -1465.42240640 Eh
Zero-point correction 0.218887 Eh
Thermal correction to Energy 0.238580 Eh
Thermal correction to Enthalpy 0.239525 Eh
Thermal correction to Gibbs Free Energy 0.170538 Eh
Sum of electronic and zero-point Energies -1465.203520 Eh
Sum of electronic and thermal Energies -1465.183826 Eh
Sum of electronic and thermal Enthalpies -1465.182882 Eh
Sum of electronic and thermal Free Energies -1465.251868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5412 -1.6112 6.3296 10.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6036 -162.9018 -172.9887 5.6515 -24.8891 -8.6299

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