GENERAL INFO

Title: 000165833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 4
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: -962.399494034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9339 1.7954 -1.7514 4.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3671 -112.2667 -105.9225 9.5404 -4.3493 -6.4895

JOB |

Energies

Energy Value Units
SCF Done: -962.399496464 Eh
Zero-point correction 0.242224 Eh
Thermal correction to Energy 0.261001 Eh
Thermal correction to Enthalpy 0.261946 Eh
Thermal correction to Gibbs Free Energy 0.194197 Eh
Sum of electronic and zero-point Energies -962.157273 Eh
Sum of electronic and thermal Energies -962.138495 Eh
Sum of electronic and thermal Enthalpies -962.137551 Eh
Sum of electronic and thermal Free Energies -962.205299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0831 1.3227 -1.8293 4.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2563 -114.9254 -104.8617 10.1683 -6.2058 -5.1339

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