GENERAL INFO

Title: 000206647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123936
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: -926.257703770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5022 0.6029 2.1829 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3274 -111.2151 -120.1149 -2.4153 8.6354 -7.3291

JOB |

Energies

Energy Value Units
SCF Done: -926.257696194 Eh
Zero-point correction 0.252151 Eh
Thermal correction to Energy 0.269737 Eh
Thermal correction to Enthalpy 0.270681 Eh
Thermal correction to Gibbs Free Energy 0.203925 Eh
Sum of electronic and zero-point Energies -926.005545 Eh
Sum of electronic and thermal Energies -925.987960 Eh
Sum of electronic and thermal Enthalpies -925.987015 Eh
Sum of electronic and thermal Free Energies -926.053771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3183 -2.1697 1.1439 3.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0961 -121.3592 -109.3991 2.5488 -9.8462 4.1526

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