GENERAL INFO

Title: 000269744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O2
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: -987.395849279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0007 0.4193 0.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4426 -116.1633 -136.1477 19.0267 0.0239 0.0264

JOB |

Energies

Energy Value Units
SCF Done: -987.395858702 Eh
Zero-point correction 0.295400 Eh
Thermal correction to Energy 0.315091 Eh
Thermal correction to Enthalpy 0.316035 Eh
Thermal correction to Gibbs Free Energy 0.245781 Eh
Sum of electronic and zero-point Energies -987.100458 Eh
Sum of electronic and thermal Energies -987.080767 Eh
Sum of electronic and thermal Enthalpies -987.079823 Eh
Sum of electronic and thermal Free Energies -987.150077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 -0.4193 0.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0757 -116.5303 -136.0122 -18.6458 -0.0001 -0.0001

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