GENERAL INFO

Title: 000194871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 6 O 9 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: -1890.90774028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7406 1.3533 -6.5613 7.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4833 -159.4303 -192.6971 5.9732 -19.2119 -14.8554

JOB |

Energies

Energy Value Units
SCF Done: -1890.90774015 Eh
Zero-point correction 0.379926 Eh
Thermal correction to Energy 0.410314 Eh
Thermal correction to Enthalpy 0.411258 Eh
Thermal correction to Gibbs Free Energy 0.317081 Eh
Sum of electronic and zero-point Energies -1890.527815 Eh
Sum of electronic and thermal Energies -1890.497426 Eh
Sum of electronic and thermal Enthalpies -1890.496482 Eh
Sum of electronic and thermal Free Energies -1890.590659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9006 3.8715 -5.3549 7.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9043 -160.0099 -192.8998 22.7390 -11.8305 -6.1381

Report data Creative Commons License
This HTML file Creative Commons License