GENERAL INFO

Title: 000273027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O4
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: -968.219627096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7015 0.3445 1.2124 7.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9283 -104.2250 -123.0108 -21.1234 7.6275 4.6213

JOB |

Energies

Energy Value Units
SCF Done: -968.219589235 Eh
Zero-point correction 0.270275 Eh
Thermal correction to Energy 0.288504 Eh
Thermal correction to Enthalpy 0.289448 Eh
Thermal correction to Gibbs Free Energy 0.221298 Eh
Sum of electronic and zero-point Energies -967.949314 Eh
Sum of electronic and thermal Energies -967.931086 Eh
Sum of electronic and thermal Enthalpies -967.930141 Eh
Sum of electronic and thermal Free Energies -967.998291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6406 0.1411 -1.5820 7.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6218 -103.0258 -122.8526 20.1375 5.7453 -3.3276

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