GENERAL INFO

Title: 000218589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrN4O2
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: -807.615272075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4936 -1.6442 -1.0710 2.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3234 -117.8269 -112.0952 -7.2221 6.3348 2.4547

JOB |

Energies

Energy Value Units
SCF Done: -807.615226968 Eh
Zero-point correction 0.213755 Eh
Thermal correction to Energy 0.230577 Eh
Thermal correction to Enthalpy 0.231521 Eh
Thermal correction to Gibbs Free Energy 0.167463 Eh
Sum of electronic and zero-point Energies -807.401472 Eh
Sum of electronic and thermal Energies -807.384650 Eh
Sum of electronic and thermal Enthalpies -807.383706 Eh
Sum of electronic and thermal Free Energies -807.447764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9934 1.4596 0.9877 2.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7470 -112.6002 -113.0140 6.5014 -7.6261 1.2191

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