GENERAL INFO

Title: 000161605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 5 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: -1568.75528605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8448 -6.1670 -4.9506 8.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7975 -136.5464 -148.6366 -32.0792 -7.5789 -6.7894

JOB |

Energies

Energy Value Units
SCF Done: -1568.75527582 Eh
Zero-point correction 0.292484 Eh
Thermal correction to Energy 0.316312 Eh
Thermal correction to Enthalpy 0.317256 Eh
Thermal correction to Gibbs Free Energy 0.237112 Eh
Sum of electronic and zero-point Energies -1568.462792 Eh
Sum of electronic and thermal Energies -1568.438964 Eh
Sum of electronic and thermal Enthalpies -1568.438020 Eh
Sum of electronic and thermal Free Energies -1568.518164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0658 6.3371 4.6390 8.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0685 -140.3967 -147.8003 31.2334 3.4088 -5.9795

Report data Creative Commons License
This HTML file Creative Commons License