GENERAL INFO

Title: 000250004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5BrN4O
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: -462.425533154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8639 0.1967 0.1879 6.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2007 -68.1582 -66.8598 -11.1599 0.6378 -0.2566

JOB |

Energies

Energy Value Units
SCF Done: -462.425544915 Eh
Zero-point correction 0.102515 Eh
Thermal correction to Energy 0.112006 Eh
Thermal correction to Enthalpy 0.112950 Eh
Thermal correction to Gibbs Free Energy 0.066795 Eh
Sum of electronic and zero-point Energies -462.323030 Eh
Sum of electronic and thermal Energies -462.313539 Eh
Sum of electronic and thermal Enthalpies -462.312595 Eh
Sum of electronic and thermal Free Energies -462.358750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2019 -5.4337 0.0139 6.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2942 -55.8792 -66.8872 -2.6995 0.0463 -0.0428

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