GENERAL INFO

Title: 000192696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 5 O 4 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: -1383.81679114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6130 -2.8511 -1.5534 16.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3103 -115.0948 -137.0178 25.1247 3.8901 -2.7598

JOB |

Energies

Energy Value Units
SCF Done: -1383.81673346 Eh
Zero-point correction 0.330404 Eh
Thermal correction to Energy 0.353911 Eh
Thermal correction to Enthalpy 0.354856 Eh
Thermal correction to Gibbs Free Energy 0.277160 Eh
Sum of electronic and zero-point Energies -1383.486329 Eh
Sum of electronic and thermal Energies -1383.462822 Eh
Sum of electronic and thermal Enthalpies -1383.461878 Eh
Sum of electronic and thermal Free Energies -1383.539574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4843 3.3479 -1.9008 16.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2019 -115.2179 -137.2705 25.1797 -6.4696 0.8219

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