GENERAL INFO

Title: 000265288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N5O4
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: -1231.09466768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9917 1.1829 -0.6988 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6331 -128.8543 -150.0924 6.7351 2.6943 1.7304

JOB |

Energies

Energy Value Units
SCF Done: -1231.09466398 Eh
Zero-point correction 0.330010 Eh
Thermal correction to Energy 0.351197 Eh
Thermal correction to Enthalpy 0.352141 Eh
Thermal correction to Gibbs Free Energy 0.276988 Eh
Sum of electronic and zero-point Energies -1230.764654 Eh
Sum of electronic and thermal Energies -1230.743467 Eh
Sum of electronic and thermal Enthalpies -1230.742523 Eh
Sum of electronic and thermal Free Energies -1230.817676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9131 -1.1573 1.0072 3.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7608 -128.7680 -150.6225 -6.4201 -2.2785 -0.2080

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