GENERAL INFO

Title: 000150005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 6 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: -1098.10134235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4714 3.9435 -0.3534 6.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6611 -119.4580 -147.4296 -14.3160 0.8390 -1.2184

JOB |

Energies

Energy Value Units
SCF Done: -1098.10132523 Eh
Zero-point correction 0.329725 Eh
Thermal correction to Energy 0.352544 Eh
Thermal correction to Enthalpy 0.353488 Eh
Thermal correction to Gibbs Free Energy 0.273697 Eh
Sum of electronic and zero-point Energies -1097.771600 Eh
Sum of electronic and thermal Energies -1097.748781 Eh
Sum of electronic and thermal Enthalpies -1097.747837 Eh
Sum of electronic and thermal Free Energies -1097.827629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4791 -3.9483 -0.0509 6.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9923 -119.2727 -147.4664 -13.7310 -0.4616 -0.5227

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