GENERAL INFO

Title: 000122873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1192.54947246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6587 -3.4822 -3.6120 6.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0586 -102.8783 -114.4600 -5.9303 -36.4444 -8.2178

JOB |

Energies

Energy Value Units
SCF Done: -1192.54941091 Eh
Zero-point correction 0.213013 Eh
Thermal correction to Energy 0.229969 Eh
Thermal correction to Enthalpy 0.230913 Eh
Thermal correction to Gibbs Free Energy 0.166787 Eh
Sum of electronic and zero-point Energies -1192.336398 Eh
Sum of electronic and thermal Energies -1192.319442 Eh
Sum of electronic and thermal Enthalpies -1192.318498 Eh
Sum of electronic and thermal Free Energies -1192.382624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5090 -3.0889 4.0868 6.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8963 -108.5917 -106.1813 -36.0350 13.6405 9.0908

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