GENERAL INFO

Title: 000248659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O9
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: -1305.82131578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4535 -4.7912 1.8206 5.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3334 -148.0501 -137.9427 8.3592 -9.0806 -9.4035

JOB |

Energies

Energy Value Units
SCF Done: -1305.82122435 Eh
Zero-point correction 0.284644 Eh
Thermal correction to Energy 0.307244 Eh
Thermal correction to Enthalpy 0.308189 Eh
Thermal correction to Gibbs Free Energy 0.230758 Eh
Sum of electronic and zero-point Energies -1305.536580 Eh
Sum of electronic and thermal Energies -1305.513980 Eh
Sum of electronic and thermal Enthalpies -1305.513036 Eh
Sum of electronic and thermal Free Energies -1305.590466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6989 -4.3224 -2.5146 5.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9219 -151.8421 -136.0129 -7.8923 -12.4755 6.2974

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