GENERAL INFO

Title: 000193020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 1 N 2 O 5
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: -884.237530491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0515 4.5569 -1.2649 5.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9297 -118.6683 -112.7365 4.6982 -11.8637 -3.4076

JOB |

Energies

Energy Value Units
SCF Done: -884.237590882 Eh
Zero-point correction 0.183975 Eh
Thermal correction to Energy 0.201197 Eh
Thermal correction to Enthalpy 0.202141 Eh
Thermal correction to Gibbs Free Energy 0.133654 Eh
Sum of electronic and zero-point Energies -884.053616 Eh
Sum of electronic and thermal Energies -884.036394 Eh
Sum of electronic and thermal Enthalpies -884.035450 Eh
Sum of electronic and thermal Free Energies -884.103937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9859 -4.4955 -1.5560 5.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6894 -118.0734 -114.8677 -1.5302 13.0279 2.5630

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