GENERAL INFO

Title: 000134825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 3 O 5 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: -1116.48402275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5009 3.1554 -3.0637 10.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4395 -93.0058 -100.5075 -3.6648 9.2380 -0.3703

JOB |

Energies

Energy Value Units
SCF Done: -1116.48406251 Eh
Zero-point correction 0.201356 Eh
Thermal correction to Energy 0.218093 Eh
Thermal correction to Enthalpy 0.219037 Eh
Thermal correction to Gibbs Free Energy 0.153092 Eh
Sum of electronic and zero-point Energies -1116.282707 Eh
Sum of electronic and thermal Energies -1116.265970 Eh
Sum of electronic and thermal Enthalpies -1116.265026 Eh
Sum of electronic and thermal Free Energies -1116.330971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5433 4.1089 1.2837 10.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3827 -93.1280 -99.0723 4.9962 5.5958 -2.1948

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