GENERAL INFO

Title: 000001053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1138.45878453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6190 1.8442 2.5397 3.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6199 -96.6734 -109.3833 3.8347 -18.3622 1.9483

JOB |

Energies

Energy Value Units
SCF Done: -1138.45876125 Eh
Zero-point correction 0.215670 Eh
Thermal correction to Energy 0.233997 Eh
Thermal correction to Enthalpy 0.234941 Eh
Thermal correction to Gibbs Free Energy 0.169319 Eh
Sum of electronic and zero-point Energies -1138.243091 Eh
Sum of electronic and thermal Energies -1138.224765 Eh
Sum of electronic and thermal Enthalpies -1138.223820 Eh
Sum of electronic and thermal Free Energies -1138.289442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3149 1.3549 -2.8812 3.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4733 -96.4009 -109.9868 -9.4338 -15.2211 -2.5037

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