GENERAL INFO

Title: 000191092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5 O 9 P 2
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: -2060.85472550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6523 -1.1171 1.3255 4.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3641 -160.5268 -186.7183 -3.9628 19.8684 -12.5041

JOB |

Energies

Energy Value Units
SCF Done: -2060.85467223 Eh
Zero-point correction 0.312117 Eh
Thermal correction to Energy 0.340176 Eh
Thermal correction to Enthalpy 0.341120 Eh
Thermal correction to Gibbs Free Energy 0.250350 Eh
Sum of electronic and zero-point Energies -2060.542556 Eh
Sum of electronic and thermal Energies -2060.514497 Eh
Sum of electronic and thermal Enthalpies -2060.513552 Eh
Sum of electronic and thermal Free Energies -2060.604322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7892 -1.0105 0.8318 4.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8069 -170.3921 -169.6508 4.5961 19.5978 -15.6330

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