GENERAL INFO

Title: 000128494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 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: -1874.18464802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1763 -3.5702 4.1631 5.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8654 -136.5557 -163.2755 -6.1628 -33.9250 22.9469

JOB |

Energies

Energy Value Units
SCF Done: -1874.18456501 Eh
Zero-point correction 0.266965 Eh
Thermal correction to Energy 0.291836 Eh
Thermal correction to Enthalpy 0.292781 Eh
Thermal correction to Gibbs Free Energy 0.209041 Eh
Sum of electronic and zero-point Energies -1873.917600 Eh
Sum of electronic and thermal Energies -1873.892729 Eh
Sum of electronic and thermal Enthalpies -1873.891784 Eh
Sum of electronic and thermal Free Energies -1873.975524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6022 2.2113 5.2302 5.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6056 -128.9781 -170.4181 -17.4908 35.0238 -7.1173

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