GENERAL INFO

Title: 000238019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H4Cl4N5P3
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: -3139.15925160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2365 6.6765 0.8836 6.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3669 -113.8389 -118.3220 -0.2530 0.6497 -0.6255

JOB |

Energies

Energy Value Units
SCF Done: -3139.15928067 Eh
Zero-point correction 0.073103 Eh
Thermal correction to Energy 0.089675 Eh
Thermal correction to Enthalpy 0.090619 Eh
Thermal correction to Gibbs Free Energy 0.027042 Eh
Sum of electronic and zero-point Energies -3139.086178 Eh
Sum of electronic and thermal Energies -3139.069606 Eh
Sum of electronic and thermal Enthalpies -3139.068662 Eh
Sum of electronic and thermal Free Energies -3139.132239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 6.7368 -0.1932 6.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3697 -109.1848 -118.1049 0.0438 0.0031 0.9112

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