GENERAL INFO

Title: 000130605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 5 O 9 P 1
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: -1948.57249656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0819 17.8947 -1.1185 19.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9190 -204.1259 -189.6822 -43.7969 53.3184 0.4763

JOB |

Energies

Energy Value Units
SCF Done: -1948.57249970 Eh
Zero-point correction 0.356610 Eh
Thermal correction to Energy 0.387142 Eh
Thermal correction to Enthalpy 0.388086 Eh
Thermal correction to Gibbs Free Energy 0.290590 Eh
Sum of electronic and zero-point Energies -1948.215890 Eh
Sum of electronic and thermal Energies -1948.185358 Eh
Sum of electronic and thermal Enthalpies -1948.184414 Eh
Sum of electronic and thermal Free Energies -1948.281909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8745 17.9566 -1.3819 19.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8431 -213.8589 -187.9862 50.5082 46.9867 0.3248

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