GENERAL INFO

Title: 000284260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O3
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: -1062.67803211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5503 3.1772 -0.9909 5.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9192 -117.3306 -132.9616 6.9804 -3.1026 9.8737

JOB |

Energies

Energy Value Units
SCF Done: -1062.67798552 Eh
Zero-point correction 0.301518 Eh
Thermal correction to Energy 0.321876 Eh
Thermal correction to Enthalpy 0.322820 Eh
Thermal correction to Gibbs Free Energy 0.248728 Eh
Sum of electronic and zero-point Energies -1062.376467 Eh
Sum of electronic and thermal Energies -1062.356110 Eh
Sum of electronic and thermal Enthalpies -1062.355166 Eh
Sum of electronic and thermal Free Energies -1062.429257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5823 -2.8680 1.5992 5.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8962 -113.7644 -136.6218 -6.0794 4.8881 4.7203

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