GENERAL INFO

Title: 000188984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -999.914946326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6641 -5.5883 -2.2427 7.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8826 -61.5156 -88.3005 6.3126 0.1786 -1.6259

JOB |

Energies

Energy Value Units
SCF Done: -999.914986474 Eh
Zero-point correction 0.137461 Eh
Thermal correction to Energy 0.151232 Eh
Thermal correction to Enthalpy 0.152176 Eh
Thermal correction to Gibbs Free Energy 0.097203 Eh
Sum of electronic and zero-point Energies -999.777525 Eh
Sum of electronic and thermal Energies -999.763754 Eh
Sum of electronic and thermal Enthalpies -999.762810 Eh
Sum of electronic and thermal Free Energies -999.817783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8273 5.5041 -2.1756 7.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8826 -61.1105 -88.1020 4.5452 -2.5985 -0.6037

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