GENERAL INFO

Title: 000170330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Br 1 N 4 O 12 P 2 S 1
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: -2796.32202355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1999 5.4295 0.0648 7.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.8011 -225.6437 -224.9596 7.3985 -9.9683 -13.2387

JOB |

Energies

Energy Value Units
SCF Done: -2796.32189671 Eh
Zero-point correction 0.363460 Eh
Thermal correction to Energy 0.400325 Eh
Thermal correction to Enthalpy 0.401270 Eh
Thermal correction to Gibbs Free Energy 0.291187 Eh
Sum of electronic and zero-point Energies -2795.958437 Eh
Sum of electronic and thermal Energies -2795.921571 Eh
Sum of electronic and thermal Enthalpies -2795.920627 Eh
Sum of electronic and thermal Free Energies -2796.030709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6061 3.3936 1.1692 7.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1467 -272.6833 -218.5847 -6.8895 15.8735 9.1130

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