GENERAL INFO

Title: 000265293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O5
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: -1005.38861860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9880 1.4222 -0.4084 4.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4732 -114.6231 -117.7420 3.2854 -3.7178 -4.0479

JOB |

Energies

Energy Value Units
SCF Done: -1005.38861007 Eh
Zero-point correction 0.269935 Eh
Thermal correction to Energy 0.288085 Eh
Thermal correction to Enthalpy 0.289029 Eh
Thermal correction to Gibbs Free Energy 0.223125 Eh
Sum of electronic and zero-point Energies -1005.118675 Eh
Sum of electronic and thermal Energies -1005.100525 Eh
Sum of electronic and thermal Enthalpies -1005.099581 Eh
Sum of electronic and thermal Free Energies -1005.165485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8854 1.6135 0.6212 4.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4623 -116.3246 -116.0905 -2.0452 -4.4166 4.1145

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