GENERAL INFO

Title: 000068934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1380.89060647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9368 -5.7716 5.4611 8.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0474 -115.4936 -129.1534 17.2251 -1.7798 -6.7828

JOB |

Energies

Energy Value Units
SCF Done: -1380.89060986 Eh
Zero-point correction 0.226960 Eh
Thermal correction to Energy 0.246366 Eh
Thermal correction to Enthalpy 0.247310 Eh
Thermal correction to Gibbs Free Energy 0.177417 Eh
Sum of electronic and zero-point Energies -1380.663650 Eh
Sum of electronic and thermal Energies -1380.644244 Eh
Sum of electronic and thermal Enthalpies -1380.643299 Eh
Sum of electronic and thermal Free Energies -1380.713193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6324 5.3064 5.3861 8.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7731 -117.9602 -129.7380 18.2247 2.6247 5.9614

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