GENERAL INFO

Title: 000193693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 6 O 6 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: -1586.94601179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3350 0.8707 3.1211 3.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5896 -142.2868 -154.2601 -7.2103 17.5222 11.3106

JOB |

Energies

Energy Value Units
SCF Done: -1586.94592205 Eh
Zero-point correction 0.309134 Eh
Thermal correction to Energy 0.334987 Eh
Thermal correction to Enthalpy 0.335931 Eh
Thermal correction to Gibbs Free Energy 0.250030 Eh
Sum of electronic and zero-point Energies -1586.636788 Eh
Sum of electronic and thermal Energies -1586.610935 Eh
Sum of electronic and thermal Enthalpies -1586.609991 Eh
Sum of electronic and thermal Free Energies -1586.695892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6939 -0.4329 2.9153 3.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6364 -145.2940 -144.7684 -12.9510 -17.3009 -9.5596

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