GENERAL INFO

Title: 000000623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 10 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: -1949.32154677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4090 -3.4456 -4.5810 10.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7560 -152.5882 -161.8971 29.0257 -4.1192 11.5457

JOB |

Energies

Energy Value Units
SCF Done: -1949.32154105 Eh
Zero-point correction 0.271679 Eh
Thermal correction to Energy 0.296922 Eh
Thermal correction to Enthalpy 0.297866 Eh
Thermal correction to Gibbs Free Energy 0.214190 Eh
Sum of electronic and zero-point Energies -1949.049862 Eh
Sum of electronic and thermal Energies -1949.024619 Eh
Sum of electronic and thermal Enthalpies -1949.023675 Eh
Sum of electronic and thermal Free Energies -1949.107351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5642 -4.2479 3.4876 10.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4991 -148.0887 -164.3901 -30.9230 -5.0415 -7.5932

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