GENERAL INFO

Title: 000254685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18BrN5O8
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: -1507.62798240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3536 2.7179 -3.6030 13.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1690 -166.0483 -179.6980 -3.9910 -1.3076 -9.7519

JOB |

Energies

Energy Value Units
SCF Done: -1507.62806462 Eh
Zero-point correction 0.346491 Eh
Thermal correction to Energy 0.377061 Eh
Thermal correction to Enthalpy 0.378005 Eh
Thermal correction to Gibbs Free Energy 0.280505 Eh
Sum of electronic and zero-point Energies -1507.281573 Eh
Sum of electronic and thermal Energies -1507.251004 Eh
Sum of electronic and thermal Enthalpies -1507.250060 Eh
Sum of electronic and thermal Free Energies -1507.347560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1409 12.9706 -1.8516 13.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9264 -220.5514 -179.1342 16.9129 -9.6074 -9.3770

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