GENERAL INFO

Title: 000193503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 2 O 3 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: -793.100750038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9902 -0.8145 1.1404 3.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8580 -56.2359 -63.8365 8.0278 9.0493 -3.1955

JOB |

Energies

Energy Value Units
SCF Done: -793.100740616 Eh
Zero-point correction 0.090684 Eh
Thermal correction to Energy 0.100056 Eh
Thermal correction to Enthalpy 0.101001 Eh
Thermal correction to Gibbs Free Energy 0.055541 Eh
Sum of electronic and zero-point Energies -793.010056 Eh
Sum of electronic and thermal Energies -793.000684 Eh
Sum of electronic and thermal Enthalpies -792.999740 Eh
Sum of electronic and thermal Free Energies -793.045200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9339 -0.0099 1.5160 3.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2983 -61.5910 -58.3831 12.0175 -2.0176 4.1533

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