GENERAL INFO

Title: 000270350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N2O3P
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: -988.031782365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6373 0.3996 4.8586 5.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9505 -87.6248 -91.9406 -6.5918 -11.0654 -1.9366

JOB |

Energies

Energy Value Units
SCF Done: -988.031791486 Eh
Zero-point correction 0.206842 Eh
Thermal correction to Energy 0.222907 Eh
Thermal correction to Enthalpy 0.223851 Eh
Thermal correction to Gibbs Free Energy 0.162341 Eh
Sum of electronic and zero-point Energies -987.824949 Eh
Sum of electronic and thermal Energies -987.808884 Eh
Sum of electronic and thermal Enthalpies -987.807940 Eh
Sum of electronic and thermal Free Energies -987.869451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4562 -1.0661 -5.0101 5.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1564 -91.3421 -92.7841 1.3826 4.9845 -5.8107

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