GENERAL INFO

Title: 000242238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrN4
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: -696.557231429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6552 -1.2550 0.3887 1.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5910 -105.1752 -99.9940 -0.9954 -3.9805 6.1592

JOB |

Energies

Energy Value Units
SCF Done: -696.557247142 Eh
Zero-point correction 0.232235 Eh
Thermal correction to Energy 0.248361 Eh
Thermal correction to Enthalpy 0.249305 Eh
Thermal correction to Gibbs Free Energy 0.187583 Eh
Sum of electronic and zero-point Energies -696.325012 Eh
Sum of electronic and thermal Energies -696.308886 Eh
Sum of electronic and thermal Enthalpies -696.307942 Eh
Sum of electronic and thermal Free Energies -696.369664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1743 1.0702 0.9896 1.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8681 -96.3613 -106.6130 -0.6184 1.0475 -5.4421

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