GENERAL INFO

Title: 000072187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 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: -2663.90090221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6763 -5.0135 -3.5510 7.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8486 -220.1977 -203.5798 -10.5712 -2.1919 -2.8703

JOB |

Energies

Energy Value Units
SCF Done: -2663.90084379 Eh
Zero-point correction 0.306591 Eh
Thermal correction to Energy 0.340832 Eh
Thermal correction to Enthalpy 0.341776 Eh
Thermal correction to Gibbs Free Energy 0.235828 Eh
Sum of electronic and zero-point Energies -2663.594253 Eh
Sum of electronic and thermal Energies -2663.560012 Eh
Sum of electronic and thermal Enthalpies -2663.559068 Eh
Sum of electronic and thermal Free Energies -2663.665016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7940 4.4740 4.1038 7.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6539 -217.5321 -205.1436 9.4124 1.3818 -4.2025

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