GENERAL INFO

Title: 000239166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O4
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: -930.170561485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0052 -4.6531 0.0221 9.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7961 -108.8920 -111.7452 4.6247 -0.0423 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -930.170559880 Eh
Zero-point correction 0.262258 Eh
Thermal correction to Energy 0.281402 Eh
Thermal correction to Enthalpy 0.282346 Eh
Thermal correction to Gibbs Free Energy 0.211566 Eh
Sum of electronic and zero-point Energies -929.908302 Eh
Sum of electronic and thermal Energies -929.889158 Eh
Sum of electronic and thermal Enthalpies -929.888214 Eh
Sum of electronic and thermal Free Energies -929.958994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0195 -4.6286 -0.0017 9.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7679 -108.8292 -111.7451 -5.6441 -0.0039 0.0030

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