GENERAL INFO

Title: 000168161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 5 O 8 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: -1643.88651397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7541 -14.0434 -3.2860 15.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2847 -155.2545 -154.3783 26.6150 -25.9781 3.7987

JOB |

Energies

Energy Value Units
SCF Done: -1643.88654187 Eh
Zero-point correction 0.295689 Eh
Thermal correction to Energy 0.321278 Eh
Thermal correction to Enthalpy 0.322223 Eh
Thermal correction to Gibbs Free Energy 0.238968 Eh
Sum of electronic and zero-point Energies -1643.590853 Eh
Sum of electronic and thermal Energies -1643.565263 Eh
Sum of electronic and thermal Enthalpies -1643.564319 Eh
Sum of electronic and thermal Free Energies -1643.647574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7263 14.3360 4.6586 15.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2640 -164.6314 -152.2899 -35.3957 20.4593 4.2107

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