GENERAL INFO

Title: 000276484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12NO5P
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: -1121.21338606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8031 1.0461 0.9389 5.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0027 -104.6676 -108.1869 -0.7933 -9.8740 -5.3451

JOB |

Energies

Energy Value Units
SCF Done: -1121.21340210 Eh
Zero-point correction 0.203724 Eh
Thermal correction to Energy 0.221806 Eh
Thermal correction to Enthalpy 0.222750 Eh
Thermal correction to Gibbs Free Energy 0.156834 Eh
Sum of electronic and zero-point Energies -1121.009678 Eh
Sum of electronic and thermal Energies -1120.991596 Eh
Sum of electronic and thermal Enthalpies -1120.990652 Eh
Sum of electronic and thermal Free Energies -1121.056568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7777 1.1589 0.9364 5.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9078 -106.7221 -106.6887 -2.1327 -7.7645 -5.5235

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