GENERAL INFO

Title: 000255888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrN5O2
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: -822.386835456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4386 -0.1313 0.0243 3.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7553 -98.9213 -116.1581 -8.6656 0.8245 -1.2336

JOB |

Energies

Energy Value Units
SCF Done: -822.386764172 Eh
Zero-point correction 0.179944 Eh
Thermal correction to Energy 0.195137 Eh
Thermal correction to Enthalpy 0.196081 Eh
Thermal correction to Gibbs Free Energy 0.135070 Eh
Sum of electronic and zero-point Energies -822.206821 Eh
Sum of electronic and thermal Energies -822.191627 Eh
Sum of electronic and thermal Enthalpies -822.190683 Eh
Sum of electronic and thermal Free Energies -822.251694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4393 0.1126 0.0119 3.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2258 -97.8307 -116.2446 -5.2827 0.1368 -0.1098

Report data Creative Commons License
This HTML file Creative Commons License