GENERAL INFO

Title: 000129126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 O 5
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: -945.248353110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5088 -2.6844 2.5726 5.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6660 -111.0536 -108.6961 12.9781 -6.9900 -12.0609

JOB |

Energies

Energy Value Units
SCF Done: -945.248424929 Eh
Zero-point correction 0.243856 Eh
Thermal correction to Energy 0.261941 Eh
Thermal correction to Enthalpy 0.262886 Eh
Thermal correction to Gibbs Free Energy 0.195763 Eh
Sum of electronic and zero-point Energies -945.004569 Eh
Sum of electronic and thermal Energies -944.986484 Eh
Sum of electronic and thermal Enthalpies -944.985539 Eh
Sum of electronic and thermal Free Energies -945.052662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2542 3.1702 2.3453 5.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1683 -112.0902 -109.9941 11.0343 7.6757 11.5730

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