GENERAL INFO

Title: 000196033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 2 O 15 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: -2650.81753418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9132 -3.2485 1.8520 6.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7721 -230.3197 -181.7662 -9.5885 5.1186 1.5134

JOB |

Energies

Energy Value Units
SCF Done: -2650.81757774 Eh
Zero-point correction 0.312238 Eh
Thermal correction to Energy 0.345450 Eh
Thermal correction to Enthalpy 0.346395 Eh
Thermal correction to Gibbs Free Energy 0.246195 Eh
Sum of electronic and zero-point Energies -2650.505340 Eh
Sum of electronic and thermal Energies -2650.472127 Eh
Sum of electronic and thermal Enthalpies -2650.471183 Eh
Sum of electronic and thermal Free Energies -2650.571383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0911 2.8715 1.8991 6.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1538 -232.2912 -181.5941 -6.7898 -3.9992 -1.9306

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