GENERAL INFO

Title: 000049129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 3
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: -855.083886743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4387 -1.2465 1.9281 4.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1970 -103.6279 -108.7028 1.0138 -8.9718 0.3435

JOB |

Energies

Energy Value Units
SCF Done: -855.083892275 Eh
Zero-point correction 0.259078 Eh
Thermal correction to Energy 0.276816 Eh
Thermal correction to Enthalpy 0.277760 Eh
Thermal correction to Gibbs Free Energy 0.211281 Eh
Sum of electronic and zero-point Energies -854.824815 Eh
Sum of electronic and thermal Energies -854.807076 Eh
Sum of electronic and thermal Enthalpies -854.806132 Eh
Sum of electronic and thermal Free Energies -854.872611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3590 -0.9419 -2.2559 4.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5823 -103.5204 -109.3063 1.1688 -8.2195 0.6054

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