GENERAL INFO

Title: 000000073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 10 P 2
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: -2096.73884801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7700 6.3691 3.3537 8.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8914 -174.4371 -173.8339 -37.5074 -4.9325 -7.9568

JOB |

Energies

Energy Value Units
SCF Done: -2096.73884649 Eh
Zero-point correction 0.287419 Eh
Thermal correction to Energy 0.314448 Eh
Thermal correction to Enthalpy 0.315392 Eh
Thermal correction to Gibbs Free Energy 0.227266 Eh
Sum of electronic and zero-point Energies -2096.451428 Eh
Sum of electronic and thermal Energies -2096.424399 Eh
Sum of electronic and thermal Enthalpies -2096.423454 Eh
Sum of electronic and thermal Free Energies -2096.511580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7873 -8.0771 -1.2457 8.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6186 -203.6400 -171.5639 -18.4234 -3.8250 0.8506

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