GENERAL INFO

Title: 000104004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Br 1 N 6 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: -1605.10499179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4499 4.3261 -0.1572 13.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7090 -198.1744 -211.2448 -12.0662 -1.9955 -5.3856

JOB |

Energies

Energy Value Units
SCF Done: -1605.10505738 Eh
Zero-point correction 0.429021 Eh
Thermal correction to Energy 0.461787 Eh
Thermal correction to Enthalpy 0.462731 Eh
Thermal correction to Gibbs Free Energy 0.360637 Eh
Sum of electronic and zero-point Energies -1604.676037 Eh
Sum of electronic and thermal Energies -1604.643271 Eh
Sum of electronic and thermal Enthalpies -1604.642327 Eh
Sum of electronic and thermal Free Energies -1604.744420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1464 -5.1213 -0.0256 13.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4921 -201.0987 -210.2385 7.1236 -1.7501 -6.7920

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