GENERAL INFO

Title: 000064968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 2 O 14 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: -2575.66894329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3976 -3.8519 0.9021 4.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3010 -180.1346 -233.5128 41.8299 -24.4662 4.9555

JOB |

Energies

Energy Value Units
SCF Done: -2575.66885696 Eh
Zero-point correction 0.310008 Eh
Thermal correction to Energy 0.341497 Eh
Thermal correction to Enthalpy 0.342441 Eh
Thermal correction to Gibbs Free Energy 0.245251 Eh
Sum of electronic and zero-point Energies -2575.358849 Eh
Sum of electronic and thermal Energies -2575.327360 Eh
Sum of electronic and thermal Enthalpies -2575.326416 Eh
Sum of electronic and thermal Free Energies -2575.423606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1690 -1.7276 3.8210 4.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.5222 -203.5489 -169.4759 -18.3830 21.1707 -23.9088

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