GENERAL INFO

Title: 000174233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 2 N 5 O 12 P 3
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: -3546.67530673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1566 2.1833 0.5836 5.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4726 -245.4097 -234.5850 0.8502 -2.1902 3.1217

JOB |

Energies

Energy Value Units
SCF Done: -3546.67526984 Eh
Zero-point correction 0.314404 Eh
Thermal correction to Energy 0.349594 Eh
Thermal correction to Enthalpy 0.350538 Eh
Thermal correction to Gibbs Free Energy 0.245942 Eh
Sum of electronic and zero-point Energies -3546.360866 Eh
Sum of electronic and thermal Energies -3546.325676 Eh
Sum of electronic and thermal Enthalpies -3546.324732 Eh
Sum of electronic and thermal Free Energies -3546.429327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3135 -1.6519 -0.8542 5.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8268 -246.2483 -233.9220 -5.1580 3.7114 2.0314

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