GENERAL INFO

Title: 000000688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 2 O 8 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: -1401.98395915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4652 5.1764 -0.3187 6.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7851 -127.4443 -120.0045 0.7746 11.2217 -13.6737

JOB |

Energies

Energy Value Units
SCF Done: -1401.98394765 Eh
Zero-point correction 0.236362 Eh
Thermal correction to Energy 0.256971 Eh
Thermal correction to Enthalpy 0.257916 Eh
Thermal correction to Gibbs Free Energy 0.183346 Eh
Sum of electronic and zero-point Energies -1401.747585 Eh
Sum of electronic and thermal Energies -1401.726976 Eh
Sum of electronic and thermal Enthalpies -1401.726032 Eh
Sum of electronic and thermal Free Energies -1401.800602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2782 5.3065 0.0007 6.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4008 -126.3501 -120.5713 -2.5534 11.1758 -13.2059

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