GENERAL INFO

Title: 000124475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 3 O 8 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: -1496.43489673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2729 -1.4774 -8.5220 8.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3453 -127.4658 -136.3157 -30.4524 -7.4128 -6.6040

JOB |

Energies

Energy Value Units
SCF Done: -1496.43494786 Eh
Zero-point correction 0.279275 Eh
Thermal correction to Energy 0.302150 Eh
Thermal correction to Enthalpy 0.303094 Eh
Thermal correction to Gibbs Free Energy 0.226426 Eh
Sum of electronic and zero-point Energies -1496.155672 Eh
Sum of electronic and thermal Energies -1496.132798 Eh
Sum of electronic and thermal Enthalpies -1496.131854 Eh
Sum of electronic and thermal Free Energies -1496.208522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7162 1.9927 8.3370 8.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4396 -132.7188 -136.4792 32.4567 2.0720 -2.8571

Report data Creative Commons License
This HTML file Creative Commons License