GENERAL INFO

Title: 000238013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrN5
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: -673.379212239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5870 2.2641 0.8532 5.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4385 -84.0259 -103.5771 2.4251 0.5877 13.4650

JOB |

Energies

Energy Value Units
SCF Done: -673.379227311 Eh
Zero-point correction 0.194750 Eh
Thermal correction to Energy 0.209215 Eh
Thermal correction to Enthalpy 0.210159 Eh
Thermal correction to Gibbs Free Energy 0.151888 Eh
Sum of electronic and zero-point Energies -673.184477 Eh
Sum of electronic and thermal Energies -673.170013 Eh
Sum of electronic and thermal Enthalpies -673.169068 Eh
Sum of electronic and thermal Free Energies -673.227339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6660 -2.2627 0.0210 5.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9453 -76.8702 -110.4861 -6.1912 0.1173 0.0096

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