GENERAL INFO

Title: 000068740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 7 P 2
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: -1513.93137361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7495 -2.4945 -0.3852 6.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1720 -99.0067 -95.5176 4.4780 7.4065 -5.5563

JOB |

Energies

Energy Value Units
SCF Done: -1513.93146188 Eh
Zero-point correction 0.171151 Eh
Thermal correction to Energy 0.189409 Eh
Thermal correction to Enthalpy 0.190353 Eh
Thermal correction to Gibbs Free Energy 0.124911 Eh
Sum of electronic and zero-point Energies -1513.760311 Eh
Sum of electronic and thermal Energies -1513.742053 Eh
Sum of electronic and thermal Enthalpies -1513.741109 Eh
Sum of electronic and thermal Free Energies -1513.806551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7682 -2.4702 -0.2314 6.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2492 -100.9344 -93.5672 -5.7370 6.5550 4.6647

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