GENERAL INFO

Title: 000034768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1529.53382441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3278 -7.5318 -2.5206 9.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5358 -129.1608 -145.3947 -24.9640 -3.3979 1.1589

JOB |

Energies

Energy Value Units
SCF Done: -1529.53375961 Eh
Zero-point correction 0.263940 Eh
Thermal correction to Energy 0.285881 Eh
Thermal correction to Enthalpy 0.286825 Eh
Thermal correction to Gibbs Free Energy 0.212690 Eh
Sum of electronic and zero-point Energies -1529.269820 Eh
Sum of electronic and thermal Energies -1529.247879 Eh
Sum of electronic and thermal Enthalpies -1529.246935 Eh
Sum of electronic and thermal Free Energies -1529.321070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0737 8.1342 2.9522 9.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4348 -134.0426 -145.6306 19.7792 4.2490 1.1777

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