GENERAL INFO

Title: 000265424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N3O5P
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: -1269.74974823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0780 6.5538 -2.6415 8.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5143 -119.5176 -120.7645 -10.2991 14.0622 3.2963

JOB |

Energies

Energy Value Units
SCF Done: -1269.74975476 Eh
Zero-point correction 0.245940 Eh
Thermal correction to Energy 0.264913 Eh
Thermal correction to Enthalpy 0.265857 Eh
Thermal correction to Gibbs Free Energy 0.194989 Eh
Sum of electronic and zero-point Energies -1269.503815 Eh
Sum of electronic and thermal Energies -1269.484842 Eh
Sum of electronic and thermal Enthalpies -1269.483897 Eh
Sum of electronic and thermal Free Energies -1269.554766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9875 -6.7597 2.2274 8.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5520 -119.5431 -120.1886 10.0481 -12.8025 3.0320

Report data Creative Commons License
This HTML file Creative Commons License