GENERAL INFO

Title: 000000624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 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: -1382.10589143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0531 -0.7846 -1.4102 1.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1332 -114.7381 -122.6913 36.1225 19.4303 -11.5675

JOB |

Energies

Energy Value Units
SCF Done: -1382.10587447 Eh
Zero-point correction 0.247914 Eh
Thermal correction to Energy 0.268922 Eh
Thermal correction to Enthalpy 0.269866 Eh
Thermal correction to Gibbs Free Energy 0.194548 Eh
Sum of electronic and zero-point Energies -1381.857960 Eh
Sum of electronic and thermal Energies -1381.836952 Eh
Sum of electronic and thermal Enthalpies -1381.836008 Eh
Sum of electronic and thermal Free Energies -1381.911326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 -0.7524 -1.4286 1.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4972 -112.3544 -123.0243 35.8537 21.1863 -10.4764

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