GENERAL INFO

Title: 000235301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N5O4
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: -1153.84663255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5591 2.9849 0.0001 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0976 -145.8998 -137.8874 -4.5309 -0.0208 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1153.84663200 Eh
Zero-point correction 0.292026 Eh
Thermal correction to Energy 0.312855 Eh
Thermal correction to Enthalpy 0.313799 Eh
Thermal correction to Gibbs Free Energy 0.240775 Eh
Sum of electronic and zero-point Energies -1153.554606 Eh
Sum of electronic and thermal Energies -1153.533777 Eh
Sum of electronic and thermal Enthalpies -1153.532833 Eh
Sum of electronic and thermal Free Energies -1153.605857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5656 -2.9771 0.0001 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4503 -145.9655 -137.8874 -4.3270 0.0218 -0.0049

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