GENERAL INFO

Title: 000213916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N4O3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -947.519413367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4898 0.9579 1.2781 2.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6251 -105.4061 -110.8905 5.4196 -6.1307 7.2172

JOB |

Energies

Energy Value Units
SCF Done: -947.519377687 Eh
Zero-point correction 0.273534 Eh
Thermal correction to Energy 0.290874 Eh
Thermal correction to Enthalpy 0.291818 Eh
Thermal correction to Gibbs Free Energy 0.225969 Eh
Sum of electronic and zero-point Energies -947.245844 Eh
Sum of electronic and thermal Energies -947.228504 Eh
Sum of electronic and thermal Enthalpies -947.227559 Eh
Sum of electronic and thermal Free Energies -947.293409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4752 -1.1717 0.4673 1.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7552 -100.5756 -116.2086 2.8076 5.5383 -0.7118

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