GENERAL INFO

Title: 000071214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -962.830329842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8945 -8.2375 -0.7248 10.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6454 -78.4475 -85.7777 6.4243 -12.4966 0.9931

JOB |

Energies

Energy Value Units
SCF Done: -962.830313475 Eh
Zero-point correction 0.140059 Eh
Thermal correction to Energy 0.152206 Eh
Thermal correction to Enthalpy 0.153151 Eh
Thermal correction to Gibbs Free Energy 0.101147 Eh
Sum of electronic and zero-point Energies -962.690254 Eh
Sum of electronic and thermal Energies -962.678107 Eh
Sum of electronic and thermal Enthalpies -962.677163 Eh
Sum of electronic and thermal Free Energies -962.729167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0995 7.9077 1.8405 10.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9702 -79.5449 -81.9501 -12.8753 10.5504 -0.0778

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