GENERAL INFO

Title: 000000606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 2 O 6 P 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: -1136.29195536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5096 -1.2196 -3.4031 5.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2732 -94.7828 -102.7352 -16.5322 9.4372 -1.2756

JOB |

Energies

Energy Value Units
SCF Done: -1136.29191880 Eh
Zero-point correction 0.187636 Eh
Thermal correction to Energy 0.204182 Eh
Thermal correction to Enthalpy 0.205126 Eh
Thermal correction to Gibbs Free Energy 0.141113 Eh
Sum of electronic and zero-point Energies -1136.104283 Eh
Sum of electronic and thermal Energies -1136.087737 Eh
Sum of electronic and thermal Enthalpies -1136.086792 Eh
Sum of electronic and thermal Free Energies -1136.150806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3333 1.9214 -3.2535 5.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7402 -95.0542 -99.2548 -14.2914 -12.1839 4.8533

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