GENERAL INFO

Title: 000122199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 13 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: -2663.93773576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4558 -2.2495 4.0182 5.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3896 -200.9964 -180.2012 -14.7221 0.9894 -2.3709

JOB |

Energies

Energy Value Units
SCF Done: -2663.93768493 Eh
Zero-point correction 0.311183 Eh
Thermal correction to Energy 0.344240 Eh
Thermal correction to Enthalpy 0.345185 Eh
Thermal correction to Gibbs Free Energy 0.242785 Eh
Sum of electronic and zero-point Energies -2663.626502 Eh
Sum of electronic and thermal Energies -2663.593444 Eh
Sum of electronic and thermal Enthalpies -2663.592500 Eh
Sum of electronic and thermal Free Energies -2663.694900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6241 -5.1111 -0.8491 5.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5769 -200.2933 -203.5417 -19.2742 -9.2200 -15.3069

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