GENERAL INFO

Title: 000274850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrN7
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: -744.677093402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9705 -3.5001 -2.8347 6.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1379 -90.2007 -104.6392 7.2094 4.4280 13.0751

JOB |

Energies

Energy Value Units
SCF Done: -744.677091464 Eh
Zero-point correction 0.199220 Eh
Thermal correction to Energy 0.214847 Eh
Thermal correction to Enthalpy 0.215791 Eh
Thermal correction to Gibbs Free Energy 0.155547 Eh
Sum of electronic and zero-point Energies -744.477871 Eh
Sum of electronic and thermal Energies -744.462245 Eh
Sum of electronic and thermal Enthalpies -744.461301 Eh
Sum of electronic and thermal Free Energies -744.521544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3586 2.1354 0.0144 6.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4394 -77.8642 -112.2271 -3.5474 -0.0347 0.0554

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