GENERAL INFO

Title: 000188347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 14 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: -2739.11640172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2127 13.1161 -4.4619 15.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5299 -210.7576 -209.3123 -9.4286 -0.5324 -19.4995

JOB |

Energies

Energy Value Units
SCF Done: -2739.11640688 Eh
Zero-point correction 0.314515 Eh
Thermal correction to Energy 0.348015 Eh
Thermal correction to Enthalpy 0.348959 Eh
Thermal correction to Gibbs Free Energy 0.249416 Eh
Sum of electronic and zero-point Energies -2738.801892 Eh
Sum of electronic and thermal Energies -2738.768392 Eh
Sum of electronic and thermal Enthalpies -2738.767448 Eh
Sum of electronic and thermal Free Energies -2738.866991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5352 3.3856 -2.7928 15.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0842 -219.1643 -215.0538 8.6899 -19.2516 4.8542

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