GENERAL INFO

Title: 000231423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140095
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: -1155.66091125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1851 -1.0646 1.0960 1.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5821 -124.3133 -133.4957 -7.5518 3.3383 3.8545

JOB |

Energies

Energy Value Units
SCF Done: -1155.66088244 Eh
Zero-point correction 0.274927 Eh
Thermal correction to Energy 0.296533 Eh
Thermal correction to Enthalpy 0.297477 Eh
Thermal correction to Gibbs Free Energy 0.221745 Eh
Sum of electronic and zero-point Energies -1155.385956 Eh
Sum of electronic and thermal Energies -1155.364350 Eh
Sum of electronic and thermal Enthalpies -1155.363405 Eh
Sum of electronic and thermal Free Energies -1155.439138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0452 -0.9514 1.3195 1.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6719 -121.9073 -134.6262 -4.8713 4.6178 1.2229

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