GENERAL INFO

Title: 000222626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N5O6PS
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: -2009.37176213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5313 -0.6238 2.7088 5.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9168 -159.6606 -174.2840 -11.1922 -0.4008 1.0569

JOB |

Energies

Energy Value Units
SCF Done: -2009.37166998 Eh
Zero-point correction 0.376005 Eh
Thermal correction to Energy 0.403769 Eh
Thermal correction to Enthalpy 0.404713 Eh
Thermal correction to Gibbs Free Energy 0.314715 Eh
Sum of electronic and zero-point Energies -2008.995665 Eh
Sum of electronic and thermal Energies -2008.967901 Eh
Sum of electronic and thermal Enthalpies -2008.966957 Eh
Sum of electronic and thermal Free Energies -2009.056955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4977 -2.1083 1.8967 5.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5758 -170.7021 -167.0984 -5.3788 -9.4301 4.5579

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