GENERAL INFO

Title: 000241120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrN6
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: -728.666227418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1881 3.9359 1.1497 6.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0985 -87.3193 -107.0147 0.8578 0.0159 13.5878

JOB |

Energies

Energy Value Units
SCF Done: -728.666216312 Eh
Zero-point correction 0.211140 Eh
Thermal correction to Energy 0.227012 Eh
Thermal correction to Enthalpy 0.227956 Eh
Thermal correction to Gibbs Free Energy 0.167021 Eh
Sum of electronic and zero-point Energies -728.455076 Eh
Sum of electronic and thermal Energies -728.439204 Eh
Sum of electronic and thermal Enthalpies -728.438260 Eh
Sum of electronic and thermal Free Energies -728.499195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9813 -2.8213 0.0099 6.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8830 -81.6046 -114.0185 10.9882 -0.0817 -0.0333

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