GENERAL INFO

Title: 000247645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149855
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: -975.106272947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5894 0.7912 -0.4019 5.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0958 -120.1631 -128.7515 9.8628 -1.6514 -2.6091

JOB |

Energies

Energy Value Units
SCF Done: -975.106309977 Eh
Zero-point correction 0.233364 Eh
Thermal correction to Energy 0.250615 Eh
Thermal correction to Enthalpy 0.251559 Eh
Thermal correction to Gibbs Free Energy 0.188098 Eh
Sum of electronic and zero-point Energies -974.872946 Eh
Sum of electronic and thermal Energies -974.855695 Eh
Sum of electronic and thermal Enthalpies -974.854751 Eh
Sum of electronic and thermal Free Energies -974.918212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5320 -0.7151 -0.9595 5.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3474 -121.0027 -127.4559 10.3085 3.2037 4.5715

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