GENERAL INFO

Title: 000084000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 5 O 12 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: -2511.55535879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5280 10.2544 -6.7673 12.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1033 -191.3934 -199.3216 -6.5804 -4.1836 9.7672

JOB |

Energies

Energy Value Units
SCF Done: -2511.55553816 Eh
Zero-point correction 0.275503 Eh
Thermal correction to Energy 0.303883 Eh
Thermal correction to Enthalpy 0.304827 Eh
Thermal correction to Gibbs Free Energy 0.218261 Eh
Sum of electronic and zero-point Energies -2511.280035 Eh
Sum of electronic and thermal Energies -2511.251655 Eh
Sum of electronic and thermal Enthalpies -2511.250711 Eh
Sum of electronic and thermal Free Energies -2511.337277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9237 -0.9731 5.5622 12.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3318 -188.0426 -195.8676 -2.1479 -9.0150 7.2181

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