GENERAL INFO

Title: 000290716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O4
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: -853.019506094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2504 2.8344 0.5501 4.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4593 -98.5836 -98.5355 8.2629 -3.8009 2.5764

JOB |

Energies

Energy Value Units
SCF Done: -853.019454996 Eh
Zero-point correction 0.234598 Eh
Thermal correction to Energy 0.249656 Eh
Thermal correction to Enthalpy 0.250601 Eh
Thermal correction to Gibbs Free Energy 0.192338 Eh
Sum of electronic and zero-point Energies -852.784857 Eh
Sum of electronic and thermal Energies -852.769799 Eh
Sum of electronic and thermal Enthalpies -852.768854 Eh
Sum of electronic and thermal Free Energies -852.827117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1684 2.9672 0.2467 4.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5752 -98.4733 -98.9863 8.2194 -4.6133 2.4599

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