GENERAL INFO

Title: 000107733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -1139.62871589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1640 -0.7179 -2.1100 2.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5993 -97.0245 -112.0970 -14.7715 6.3913 -0.1336

JOB |

Energies

Energy Value Units
SCF Done: -1139.62874203 Eh
Zero-point correction 0.238680 Eh
Thermal correction to Energy 0.256890 Eh
Thermal correction to Enthalpy 0.257834 Eh
Thermal correction to Gibbs Free Energy 0.190251 Eh
Sum of electronic and zero-point Energies -1139.390062 Eh
Sum of electronic and thermal Energies -1139.371852 Eh
Sum of electronic and thermal Enthalpies -1139.370908 Eh
Sum of electronic and thermal Free Energies -1139.438491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1062 -0.5574 -2.1617 2.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3374 -96.1989 -112.1943 -15.1077 4.3732 0.9278

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