GENERAL INFO

Title: 000177982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 3 O 4 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: -1002.05470806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5007 -2.8432 2.9546 8.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8655 -85.8653 -75.4249 11.6097 7.0844 0.5989

JOB |

Energies

Energy Value Units
SCF Done: -1002.05472451 Eh
Zero-point correction 0.169335 Eh
Thermal correction to Energy 0.182531 Eh
Thermal correction to Enthalpy 0.183475 Eh
Thermal correction to Gibbs Free Energy 0.128678 Eh
Sum of electronic and zero-point Energies -1001.885389 Eh
Sum of electronic and thermal Energies -1001.872194 Eh
Sum of electronic and thermal Enthalpies -1001.871250 Eh
Sum of electronic and thermal Free Energies -1001.926046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6333 -3.6499 1.2202 8.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8730 -76.6016 -82.9231 5.0272 10.1984 4.0670

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