GENERAL INFO

Title: 000000153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 3 O 7 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: -1344.00697470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1303 10.1911 0.6756 11.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1945 -117.2079 -122.3621 -1.7500 -18.0840 0.0227

JOB |

Energies

Energy Value Units
SCF Done: -1344.00696114 Eh
Zero-point correction 0.241963 Eh
Thermal correction to Energy 0.262089 Eh
Thermal correction to Enthalpy 0.263033 Eh
Thermal correction to Gibbs Free Energy 0.190413 Eh
Sum of electronic and zero-point Energies -1343.764998 Eh
Sum of electronic and thermal Energies -1343.744872 Eh
Sum of electronic and thermal Enthalpies -1343.743928 Eh
Sum of electronic and thermal Free Energies -1343.816548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0967 9.7451 0.6500 11.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9665 -116.4811 -123.3637 1.9561 -18.0023 1.1019

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