GENERAL INFO

Title: 000131323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 6 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: -2988.08125732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4039 -3.9446 -8.3432 11.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3852 -244.7699 -290.2874 -3.3580 -19.1525 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -2988.08128353 Eh
Zero-point correction 0.414422 Eh
Thermal correction to Energy 0.452082 Eh
Thermal correction to Enthalpy 0.453026 Eh
Thermal correction to Gibbs Free Energy 0.344189 Eh
Sum of electronic and zero-point Energies -2987.666861 Eh
Sum of electronic and thermal Energies -2987.629202 Eh
Sum of electronic and thermal Enthalpies -2987.628257 Eh
Sum of electronic and thermal Free Energies -2987.737095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8791 -3.7857 -8.8500 11.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7556 -243.3576 -288.2020 -2.3067 -10.2836 2.9085

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