GENERAL INFO

Title: 000202962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Br 1 N 2 O 3
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: -582.963725543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1291 0.2384 -2.0786 4.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2387 -86.4061 -79.9379 -4.9834 -3.7436 -3.8690

JOB |

Energies

Energy Value Units
SCF Done: -582.963678160 Eh
Zero-point correction 0.176663 Eh
Thermal correction to Energy 0.189423 Eh
Thermal correction to Enthalpy 0.190367 Eh
Thermal correction to Gibbs Free Energy 0.135650 Eh
Sum of electronic and zero-point Energies -582.787015 Eh
Sum of electronic and thermal Energies -582.774255 Eh
Sum of electronic and thermal Enthalpies -582.773311 Eh
Sum of electronic and thermal Free Energies -582.828028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4010 1.2001 0.7853 4.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1220 -78.0922 -88.2152 -1.9724 -7.1127 2.7996

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