GENERAL INFO

Title: 000115296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 8 O 6 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: -1616.56745854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2712 -0.6080 0.7233 9.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4199 -151.3394 -152.8309 -26.2576 12.0991 5.3266

JOB |

Energies

Energy Value Units
SCF Done: -1616.56743550 Eh
Zero-point correction 0.244391 Eh
Thermal correction to Energy 0.266116 Eh
Thermal correction to Enthalpy 0.267060 Eh
Thermal correction to Gibbs Free Energy 0.194081 Eh
Sum of electronic and zero-point Energies -1616.323044 Eh
Sum of electronic and thermal Energies -1616.301319 Eh
Sum of electronic and thermal Enthalpies -1616.300375 Eh
Sum of electronic and thermal Free Energies -1616.373354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3087 0.2437 0.3662 9.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1312 -147.8091 -150.5113 -24.0657 6.7356 3.8199

Report data Creative Commons License
This HTML file Creative Commons License