GENERAL INFO

Title: 000000587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 3 O 5 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: -1039.16829237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0713 -1.4378 -1.0108 4.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1191 -72.9601 -87.8650 7.3835 -2.8801 0.0788

JOB |

Energies

Energy Value Units
SCF Done: -1039.16833841 Eh
Zero-point correction 0.164979 Eh
Thermal correction to Energy 0.180649 Eh
Thermal correction to Enthalpy 0.181593 Eh
Thermal correction to Gibbs Free Energy 0.121012 Eh
Sum of electronic and zero-point Energies -1039.003359 Eh
Sum of electronic and thermal Energies -1038.987689 Eh
Sum of electronic and thermal Enthalpies -1038.986745 Eh
Sum of electronic and thermal Free Energies -1039.047326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0800 1.6765 0.4590 4.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0985 -74.1076 -86.3519 -6.5425 4.2782 -3.8818

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