GENERAL INFO

Title: 000002027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 10 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: -2096.74519925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3627 -6.6453 -2.3969 10.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8219 -159.1912 -174.1558 13.7138 -1.7419 -6.7458

JOB |

Energies

Energy Value Units
SCF Done: -2096.74513822 Eh
Zero-point correction 0.287100 Eh
Thermal correction to Energy 0.314249 Eh
Thermal correction to Enthalpy 0.315193 Eh
Thermal correction to Gibbs Free Energy 0.227809 Eh
Sum of electronic and zero-point Energies -2096.458038 Eh
Sum of electronic and thermal Energies -2096.430890 Eh
Sum of electronic and thermal Enthalpies -2096.429945 Eh
Sum of electronic and thermal Free Energies -2096.517329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2556 5.7095 1.8341 10.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5019 -154.0556 -173.7566 -11.6632 0.1295 -8.2883

Report data Creative Commons License
This HTML file Creative Commons License