GENERAL INFO

Title: 000054609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 1
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: -758.899139193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8893 -3.2549 0.2598 5.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8305 -114.3725 -98.6197 9.7589 1.0862 -2.9429

JOB |

Energies

Energy Value Units
SCF Done: -758.899120589 Eh
Zero-point correction 0.245652 Eh
Thermal correction to Energy 0.261107 Eh
Thermal correction to Enthalpy 0.262051 Eh
Thermal correction to Gibbs Free Energy 0.200620 Eh
Sum of electronic and zero-point Energies -758.653469 Eh
Sum of electronic and thermal Energies -758.638014 Eh
Sum of electronic and thermal Enthalpies -758.637069 Eh
Sum of electronic and thermal Free Energies -758.698500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1654 -2.8029 -0.1660 5.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0782 -108.7776 -99.9046 8.8040 3.7541 -4.8890

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