GENERAL INFO

Title: 000130805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 2 O 9 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: -1440.25680103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1362 -8.3390 5.0156 9.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0074 -124.2003 -132.5215 5.0431 -26.8241 -15.8997

JOB |

Energies

Energy Value Units
SCF Done: -1440.25676327 Eh
Zero-point correction 0.255586 Eh
Thermal correction to Energy 0.276996 Eh
Thermal correction to Enthalpy 0.277941 Eh
Thermal correction to Gibbs Free Energy 0.201968 Eh
Sum of electronic and zero-point Energies -1440.001177 Eh
Sum of electronic and thermal Energies -1439.979767 Eh
Sum of electronic and thermal Enthalpies -1439.978823 Eh
Sum of electronic and thermal Free Energies -1440.054795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7467 7.5161 5.9312 9.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1696 -125.1137 -129.6436 6.2134 29.2059 11.0291

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