GENERAL INFO

Title: 000125885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5 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: -2060.88470286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4516 -5.6668 -0.6618 7.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2903 -139.1619 -186.2052 -23.7129 -8.3418 -3.9873

JOB |

Energies

Energy Value Units
SCF Done: -2060.88467065 Eh
Zero-point correction 0.312635 Eh
Thermal correction to Energy 0.339204 Eh
Thermal correction to Enthalpy 0.340149 Eh
Thermal correction to Gibbs Free Energy 0.255858 Eh
Sum of electronic and zero-point Energies -2060.572035 Eh
Sum of electronic and thermal Energies -2060.545466 Eh
Sum of electronic and thermal Enthalpies -2060.544522 Eh
Sum of electronic and thermal Free Energies -2060.628812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7570 4.0749 0.0535 7.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9678 -131.6898 -184.9235 1.3594 6.9705 -3.1924

Report data Creative Commons License
This HTML file Creative Commons License