GENERAL INFO

Title: 000265584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N2O5P
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: -1139.51954819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1353 7.3230 3.3734 9.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1671 -110.2095 -103.8660 -7.2017 -1.9374 -1.8981

JOB |

Energies

Energy Value Units
SCF Done: -1139.51959977 Eh
Zero-point correction 0.238518 Eh
Thermal correction to Energy 0.256250 Eh
Thermal correction to Enthalpy 0.257194 Eh
Thermal correction to Gibbs Free Energy 0.191717 Eh
Sum of electronic and zero-point Energies -1139.281082 Eh
Sum of electronic and thermal Energies -1139.263350 Eh
Sum of electronic and thermal Enthalpies -1139.262406 Eh
Sum of electronic and thermal Free Energies -1139.327883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0086 6.0069 5.4729 9.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4539 -107.7712 -105.3694 -5.7719 -4.7833 -2.8875

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