GENERAL INFO

Title: 000261608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N2O5P
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: -1061.00868695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2381 8.4125 0.3819 8.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5124 -95.9220 -91.0727 -1.8103 -0.1326 -0.6689

JOB |

Energies

Energy Value Units
SCF Done: -1061.00867173 Eh
Zero-point correction 0.183008 Eh
Thermal correction to Energy 0.197878 Eh
Thermal correction to Enthalpy 0.198823 Eh
Thermal correction to Gibbs Free Energy 0.140150 Eh
Sum of electronic and zero-point Energies -1060.825664 Eh
Sum of electronic and thermal Energies -1060.810793 Eh
Sum of electronic and thermal Enthalpies -1060.809849 Eh
Sum of electronic and thermal Free Energies -1060.868522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0326 8.4728 0.0681 8.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6631 -95.1928 -91.0195 1.9315 0.1324 0.0140

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