GENERAL INFO

Title: 000272519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5O2
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: -926.128543257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4769 3.9634 -1.6303 4.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9380 -106.6772 -113.1853 3.7260 -3.5253 0.0878

JOB |

Energies

Energy Value Units
SCF Done: -926.128523415 Eh
Zero-point correction 0.250508 Eh
Thermal correction to Energy 0.267706 Eh
Thermal correction to Enthalpy 0.268650 Eh
Thermal correction to Gibbs Free Energy 0.202750 Eh
Sum of electronic and zero-point Energies -925.878015 Eh
Sum of electronic and thermal Energies -925.860818 Eh
Sum of electronic and thermal Enthalpies -925.859873 Eh
Sum of electronic and thermal Free Energies -925.925774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4735 4.0322 1.4552 4.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9313 -106.7144 -113.1469 -4.0185 -3.0669 -0.3668

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