GENERAL INFO

Title: 000030491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Br 1 N 3 O 2
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: -521.483861003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8414 2.8080 0.0544 9.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5964 -73.1007 -71.6686 1.8112 0.0871 -0.0659

JOB |

Energies

Energy Value Units
SCF Done: -521.483914263 Eh
Zero-point correction 0.115334 Eh
Thermal correction to Energy 0.126542 Eh
Thermal correction to Enthalpy 0.127487 Eh
Thermal correction to Gibbs Free Energy 0.076479 Eh
Sum of electronic and zero-point Energies -521.368580 Eh
Sum of electronic and thermal Energies -521.357372 Eh
Sum of electronic and thermal Enthalpies -521.356428 Eh
Sum of electronic and thermal Free Energies -521.407436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4735 -8.1271 -0.0024 9.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4265 -82.4188 -71.6691 -2.2030 0.0288 0.0135

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