GENERAL INFO

Title: 000006176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 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: -2591.69064845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3411 -3.3484 4.3348 12.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3579 -210.9594 -196.9154 33.9505 3.5496 -15.3014

JOB |

Energies

Energy Value Units
SCF Done: -2591.69064549 Eh
Zero-point correction 0.297654 Eh
Thermal correction to Energy 0.328431 Eh
Thermal correction to Enthalpy 0.329376 Eh
Thermal correction to Gibbs Free Energy 0.233563 Eh
Sum of electronic and zero-point Energies -2591.392991 Eh
Sum of electronic and thermal Energies -2591.362214 Eh
Sum of electronic and thermal Enthalpies -2591.361270 Eh
Sum of electronic and thermal Free Energies -2591.457082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2140 3.6741 -4.4001 12.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1344 -208.9587 -197.5023 -36.8568 -1.3648 -15.7114

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