GENERAL INFO

Title: 000001603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1030
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: -2663.98650169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2227 6.3336 1.1028 12.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1469 -248.4519 -204.5478 7.8904 -4.3938 -11.8528

JOB |

Energies

Energy Value Units
SCF Done: -2663.98644293 Eh
Zero-point correction 0.310128 Eh
Thermal correction to Energy 0.340877 Eh
Thermal correction to Enthalpy 0.341821 Eh
Thermal correction to Gibbs Free Energy 0.249273 Eh
Sum of electronic and zero-point Energies -2663.676315 Eh
Sum of electronic and thermal Energies -2663.645566 Eh
Sum of electronic and thermal Enthalpies -2663.644622 Eh
Sum of electronic and thermal Free Energies -2663.737170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6443 -5.5972 0.5939 12.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3688 -243.6253 -206.6603 11.1793 -3.4163 14.2701

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