GENERAL INFO

Title: 000000620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 9 P 2
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: -2021.61437412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8218 -0.0981 -1.8356 7.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6837 -165.0228 -149.4876 3.6367 -3.1625 16.4587

JOB |

Energies

Energy Value Units
SCF Done: -2021.61440010 Eh
Zero-point correction 0.284687 Eh
Thermal correction to Energy 0.309674 Eh
Thermal correction to Enthalpy 0.310618 Eh
Thermal correction to Gibbs Free Energy 0.229127 Eh
Sum of electronic and zero-point Energies -2021.329713 Eh
Sum of electronic and thermal Energies -2021.304726 Eh
Sum of electronic and thermal Enthalpies -2021.303782 Eh
Sum of electronic and thermal Free Energies -2021.385273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8790 0.7593 -1.4184 7.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4223 -161.6258 -152.8029 2.6275 6.7978 -18.6026

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