GENERAL INFO

Title: 000181503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 2
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: -778.820028703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0838 1.6213 0.6051 7.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6728 -105.6994 -95.5411 -5.4701 -1.4019 4.9689

JOB |

Energies

Energy Value Units
SCF Done: -778.820094809 Eh
Zero-point correction 0.235249 Eh
Thermal correction to Energy 0.250722 Eh
Thermal correction to Enthalpy 0.251666 Eh
Thermal correction to Gibbs Free Energy 0.191800 Eh
Sum of electronic and zero-point Energies -778.584845 Eh
Sum of electronic and thermal Energies -778.569373 Eh
Sum of electronic and thermal Enthalpies -778.568429 Eh
Sum of electronic and thermal Free Energies -778.628295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1335 1.5131 0.0010 7.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1855 -104.1010 -97.5313 5.9548 -1.0568 -6.1167

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