GENERAL INFO

Title: 000001025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 7 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1530.19893013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.4207 -1.0820 -5.1898 21.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3422 -160.3125 -163.3795 -25.5316 -13.0530 -2.7246

JOB |

Energies

Energy Value Units
SCF Done: -1530.19890546 Eh
Zero-point correction 0.278325 Eh
Thermal correction to Energy 0.300358 Eh
Thermal correction to Enthalpy 0.301302 Eh
Thermal correction to Gibbs Free Energy 0.227877 Eh
Sum of electronic and zero-point Energies -1529.920581 Eh
Sum of electronic and thermal Energies -1529.898548 Eh
Sum of electronic and thermal Enthalpies -1529.897603 Eh
Sum of electronic and thermal Free Energies -1529.971029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3494 0.3465 3.8607 19.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2064 -159.2258 -162.0037 23.6713 11.6259 -0.3916

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