GENERAL INFO

Title: 000267348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrN5O4
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: -975.106320697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7319 -1.4269 0.1487 1.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7665 -126.6083 -124.6292 4.7408 -2.1018 4.2407

JOB |

Energies

Energy Value Units
SCF Done: -975.106227869 Eh
Zero-point correction 0.231768 Eh
Thermal correction to Energy 0.250691 Eh
Thermal correction to Enthalpy 0.251635 Eh
Thermal correction to Gibbs Free Energy 0.183920 Eh
Sum of electronic and zero-point Energies -974.874460 Eh
Sum of electronic and thermal Energies -974.855537 Eh
Sum of electronic and thermal Enthalpies -974.854592 Eh
Sum of electronic and thermal Free Energies -974.922308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0215 -1.1138 -0.5571 1.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7157 -129.2727 -121.4587 -0.9706 0.4092 1.5298

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