GENERAL INFO

Title: 000006035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -847.548396230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8107 0.0001 3.9885 7.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8400 -103.3097 -108.2975 -5.5486 13.4562 -3.1950

JOB |

Energies

Energy Value Units
SCF Done: -847.548383553 Eh
Zero-point correction 0.204152 Eh
Thermal correction to Energy 0.220577 Eh
Thermal correction to Enthalpy 0.221521 Eh
Thermal correction to Gibbs Free Energy 0.158396 Eh
Sum of electronic and zero-point Energies -847.344231 Eh
Sum of electronic and thermal Energies -847.327806 Eh
Sum of electronic and thermal Enthalpies -847.326862 Eh
Sum of electronic and thermal Free Energies -847.389988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5532 -1.8980 3.9025 7.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5550 -106.7161 -107.5763 6.5420 13.5119 -7.7477

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