GENERAL INFO

Title: 000161500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101646
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: -1344.01415270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0063 8.5600 0.7976 9.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1713 -108.7802 -123.8796 6.8672 16.3786 -3.3910

JOB |

Energies

Energy Value Units
SCF Done: -1344.01423306 Eh
Zero-point correction 0.242697 Eh
Thermal correction to Energy 0.262387 Eh
Thermal correction to Enthalpy 0.263331 Eh
Thermal correction to Gibbs Free Energy 0.194769 Eh
Sum of electronic and zero-point Energies -1343.771536 Eh
Sum of electronic and thermal Energies -1343.751846 Eh
Sum of electronic and thermal Enthalpies -1343.750902 Eh
Sum of electronic and thermal Free Energies -1343.819464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7034 7.9627 -1.7431 9.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9652 -108.1553 -122.4565 0.6172 15.7101 0.0153

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