GENERAL INFO

Title: 000245191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrN2O3
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: -696.008241002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8995 1.8179 0.4795 4.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2652 -100.3252 -98.9606 11.6225 6.4462 -2.4107

JOB |

Energies

Energy Value Units
SCF Done: -696.008266284 Eh
Zero-point correction 0.172251 Eh
Thermal correction to Energy 0.186531 Eh
Thermal correction to Enthalpy 0.187475 Eh
Thermal correction to Gibbs Free Energy 0.128091 Eh
Sum of electronic and zero-point Energies -695.836016 Eh
Sum of electronic and thermal Energies -695.821735 Eh
Sum of electronic and thermal Enthalpies -695.820791 Eh
Sum of electronic and thermal Free Energies -695.880175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4152 2.6270 0.4177 4.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7580 -103.9702 -96.6613 -13.6990 3.7978 1.2863

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