GENERAL INFO

Title: 000194127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 12 P 3
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: -2587.61917462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0925 -6.3683 -1.1741 7.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3421 -184.6652 -228.2287 11.2679 12.3552 -11.4390

JOB |

Energies

Energy Value Units
SCF Done: -2587.61920601 Eh
Zero-point correction 0.284923 Eh
Thermal correction to Energy 0.315359 Eh
Thermal correction to Enthalpy 0.316303 Eh
Thermal correction to Gibbs Free Energy 0.223530 Eh
Sum of electronic and zero-point Energies -2587.334283 Eh
Sum of electronic and thermal Energies -2587.303847 Eh
Sum of electronic and thermal Enthalpies -2587.302903 Eh
Sum of electronic and thermal Free Energies -2587.395676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6102 5.1590 -0.7743 7.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5426 -165.6523 -218.4657 10.3999 -22.8753 4.2823

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