GENERAL INFO

Title: 000000676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 4 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: -1474.21342465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6199 -5.6404 -7.1704 18.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3113 -136.3191 -131.6429 17.5901 19.4593 -4.0170

JOB |

Energies

Energy Value Units
SCF Done: -1474.21337849 Eh
Zero-point correction 0.248075 Eh
Thermal correction to Energy 0.269624 Eh
Thermal correction to Enthalpy 0.270568 Eh
Thermal correction to Gibbs Free Energy 0.193864 Eh
Sum of electronic and zero-point Energies -1473.965303 Eh
Sum of electronic and thermal Energies -1473.943754 Eh
Sum of electronic and thermal Enthalpies -1473.942810 Eh
Sum of electronic and thermal Free Energies -1474.019515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9269 10.9760 -3.5733 18.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9300 -144.6986 -129.7180 27.2975 -14.0465 3.3995

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