GENERAL INFO

Title: 000104345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83138
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: -1139.66006783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 2.9889 2.4193 3.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0550 -94.0658 -117.9415 -6.8337 2.8113 -7.2919

JOB |

Energies

Energy Value Units
SCF Done: -1139.66012415 Eh
Zero-point correction 0.238274 Eh
Thermal correction to Energy 0.257304 Eh
Thermal correction to Enthalpy 0.258248 Eh
Thermal correction to Gibbs Free Energy 0.187117 Eh
Sum of electronic and zero-point Energies -1139.421850 Eh
Sum of electronic and thermal Energies -1139.402820 Eh
Sum of electronic and thermal Enthalpies -1139.401876 Eh
Sum of electronic and thermal Free Energies -1139.473007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4755 -2.6981 1.1775 3.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3682 -111.2073 -110.7754 -3.2478 -11.2384 5.2297

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