GENERAL INFO

Title: 000292279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O7
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: -1155.69131549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8353 3.4601 -1.8269 11.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6466 -138.0229 -125.8280 22.7058 -2.7228 4.4173

JOB |

Energies

Energy Value Units
SCF Done: -1155.69126552 Eh
Zero-point correction 0.272931 Eh
Thermal correction to Energy 0.295417 Eh
Thermal correction to Enthalpy 0.296361 Eh
Thermal correction to Gibbs Free Energy 0.217353 Eh
Sum of electronic and zero-point Energies -1155.418335 Eh
Sum of electronic and thermal Energies -1155.395849 Eh
Sum of electronic and thermal Enthalpies -1155.394904 Eh
Sum of electronic and thermal Free Energies -1155.473913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9948 -3.3917 -0.5718 11.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4350 -138.3408 -125.5211 24.2177 7.7824 -3.0802

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