GENERAL INFO

Title: 000129170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67392
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: -2096.70535305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7243 3.9765 -1.5592 4.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1555 -182.4353 -194.0251 -4.7482 10.6646 0.2500

JOB |

Energies

Energy Value Units
SCF Done: -2096.70528954 Eh
Zero-point correction 0.284407 Eh
Thermal correction to Energy 0.313676 Eh
Thermal correction to Enthalpy 0.314620 Eh
Thermal correction to Gibbs Free Energy 0.219944 Eh
Sum of electronic and zero-point Energies -2096.420882 Eh
Sum of electronic and thermal Energies -2096.391614 Eh
Sum of electronic and thermal Enthalpies -2096.390669 Eh
Sum of electronic and thermal Free Energies -2096.485345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0741 4.2679 0.7425 4.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5732 -179.0694 -193.0725 8.7609 10.3095 -0.7172

Report data Creative Commons License
This HTML file Creative Commons License