GENERAL INFO

Title: 000268995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18BrN5O5
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: -1244.12566977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6008 -0.6427 -1.8605 2.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9101 -150.4063 -173.3632 -7.9400 -5.3205 -4.4034

JOB |

Energies

Energy Value Units
SCF Done: -1244.12553944 Eh
Zero-point correction 0.331319 Eh
Thermal correction to Energy 0.356342 Eh
Thermal correction to Enthalpy 0.357286 Eh
Thermal correction to Gibbs Free Energy 0.272677 Eh
Sum of electronic and zero-point Energies -1243.794220 Eh
Sum of electronic and thermal Energies -1243.769197 Eh
Sum of electronic and thermal Enthalpies -1243.768253 Eh
Sum of electronic and thermal Free Energies -1243.852862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9822 0.5875 1.7105 2.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6066 -147.7538 -173.9780 -7.9395 5.5965 1.2518

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