GENERAL INFO

Title: 000101022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Br 1 N 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: -410.560550539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2201 -0.9867 0.0046 4.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2022 -62.4260 -72.0411 4.8092 -0.4889 1.9326

JOB |

Energies

Energy Value Units
SCF Done: -410.560536540 Eh
Zero-point correction 0.137056 Eh
Thermal correction to Energy 0.147439 Eh
Thermal correction to Enthalpy 0.148383 Eh
Thermal correction to Gibbs Free Energy 0.100865 Eh
Sum of electronic and zero-point Energies -410.423480 Eh
Sum of electronic and thermal Energies -410.413097 Eh
Sum of electronic and thermal Enthalpies -410.412153 Eh
Sum of electronic and thermal Free Energies -410.459672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8110 -2.0628 0.0137 4.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5122 -60.4954 -72.0035 -6.2525 -0.7730 -1.9328

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