GENERAL INFO

Title: 000266941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165510
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: -975.088728446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5413 0.0906 3.0666 14.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1892 -108.2623 -130.5284 5.8156 17.8433 1.6802

JOB |

Energies

Energy Value Units
SCF Done: -975.088807342 Eh
Zero-point correction 0.233138 Eh
Thermal correction to Energy 0.251945 Eh
Thermal correction to Enthalpy 0.252890 Eh
Thermal correction to Gibbs Free Energy 0.185361 Eh
Sum of electronic and zero-point Energies -974.855669 Eh
Sum of electronic and thermal Energies -974.836862 Eh
Sum of electronic and thermal Enthalpies -974.835918 Eh
Sum of electronic and thermal Free Energies -974.903447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0082 -14.5799 -2.0599 14.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2267 -149.4328 -127.6467 4.8825 1.3644 -13.0781

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