GENERAL INFO

Title: 000135706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 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: -910.268495511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2386 4.5407 -0.6330 5.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4370 -124.8949 -107.1860 21.1121 0.1935 5.8685

JOB |

Energies

Energy Value Units
SCF Done: -910.268503114 Eh
Zero-point correction 0.271498 Eh
Thermal correction to Energy 0.291538 Eh
Thermal correction to Enthalpy 0.292483 Eh
Thermal correction to Gibbs Free Energy 0.219779 Eh
Sum of electronic and zero-point Energies -909.997005 Eh
Sum of electronic and thermal Energies -909.976965 Eh
Sum of electronic and thermal Enthalpies -909.976020 Eh
Sum of electronic and thermal Free Energies -910.048724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1551 -4.6415 0.0958 5.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8734 -125.9039 -106.6991 -19.3170 -7.0324 0.6477

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