GENERAL INFO

Title: 000191298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 2 O 5 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: -1024.30992871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9632 1.0811 1.4898 2.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0206 -87.3168 -87.4328 10.0627 5.6993 1.7596

JOB |

Energies

Energy Value Units
SCF Done: -1024.30997419 Eh
Zero-point correction 0.200752 Eh
Thermal correction to Energy 0.217000 Eh
Thermal correction to Enthalpy 0.217944 Eh
Thermal correction to Gibbs Free Energy 0.156573 Eh
Sum of electronic and zero-point Energies -1024.109222 Eh
Sum of electronic and thermal Energies -1024.092974 Eh
Sum of electronic and thermal Enthalpies -1024.092030 Eh
Sum of electronic and thermal Free Energies -1024.153401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9729 1.7737 0.4504 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0905 -85.8311 -88.7351 11.6284 -3.8902 -0.1779

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