GENERAL INFO

Title: 000263662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrN4
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: -616.691991332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5400 -1.8819 -2.4144 4.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3850 -108.6907 -105.9647 3.1026 7.1552 4.2162

JOB |

Energies

Energy Value Units
SCF Done: -616.691977022 Eh
Zero-point correction 0.144957 Eh
Thermal correction to Energy 0.161079 Eh
Thermal correction to Enthalpy 0.162023 Eh
Thermal correction to Gibbs Free Energy 0.100449 Eh
Sum of electronic and zero-point Energies -616.547020 Eh
Sum of electronic and thermal Energies -616.530898 Eh
Sum of electronic and thermal Enthalpies -616.529954 Eh
Sum of electronic and thermal Free Energies -616.591528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3687 -2.7244 -1.7685 4.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9053 -107.9375 -108.6493 2.4303 3.7003 4.8447

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