GENERAL INFO

Title: 000002931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1459.34416647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6845 -0.0942 -0.6304 0.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0939 -126.4873 -142.8593 13.0828 4.6366 23.6319

JOB |

Energies

Energy Value Units
SCF Done: -1459.34414392 Eh
Zero-point correction 0.279520 Eh
Thermal correction to Energy 0.303251 Eh
Thermal correction to Enthalpy 0.304195 Eh
Thermal correction to Gibbs Free Energy 0.223981 Eh
Sum of electronic and zero-point Energies -1459.064624 Eh
Sum of electronic and thermal Energies -1459.040893 Eh
Sum of electronic and thermal Enthalpies -1459.039949 Eh
Sum of electronic and thermal Free Energies -1459.120163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5533 0.4291 -0.6207 0.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5807 -136.5983 -144.1183 7.9279 -14.8302 -18.2258

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