GENERAL INFO

Title: 000092150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 4 O 5 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: -1172.97058769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2281 -6.0319 2.1291 7.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7667 -86.7694 -108.0698 -14.8382 14.2186 -6.7388

JOB |

Energies

Energy Value Units
SCF Done: -1172.97060798 Eh
Zero-point correction 0.240811 Eh
Thermal correction to Energy 0.259313 Eh
Thermal correction to Enthalpy 0.260258 Eh
Thermal correction to Gibbs Free Energy 0.193464 Eh
Sum of electronic and zero-point Energies -1172.729797 Eh
Sum of electronic and thermal Energies -1172.711295 Eh
Sum of electronic and thermal Enthalpies -1172.710350 Eh
Sum of electronic and thermal Free Energies -1172.777144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6840 5.6525 -2.4114 7.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5258 -86.6960 -108.2571 14.9995 -15.1834 -8.0593

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