GENERAL INFO

Title: 000104656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Br 1 N 7 O 6
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: -1541.40475632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6698 1.7114 -2.8929 9.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0000 -187.3820 -199.1064 -8.6592 -17.2604 -0.1200

JOB |

Energies

Energy Value Units
SCF Done: -1541.40478342 Eh
Zero-point correction 0.334917 Eh
Thermal correction to Energy 0.366327 Eh
Thermal correction to Enthalpy 0.367271 Eh
Thermal correction to Gibbs Free Energy 0.267144 Eh
Sum of electronic and zero-point Energies -1541.069867 Eh
Sum of electronic and thermal Energies -1541.038456 Eh
Sum of electronic and thermal Enthalpies -1541.037512 Eh
Sum of electronic and thermal Free Energies -1541.137639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4842 -2.4690 -2.8980 9.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.5040 -189.8691 -198.6973 -11.4590 17.3121 -1.3133

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