GENERAL INFO

Title: 000295733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O3
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: -893.177656265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2761 -1.3532 -0.1975 1.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7399 -100.4802 -111.2410 11.3555 5.7240 -2.8520

JOB |

Energies

Energy Value Units
SCF Done: -893.177622671 Eh
Zero-point correction 0.265344 Eh
Thermal correction to Energy 0.283718 Eh
Thermal correction to Enthalpy 0.284663 Eh
Thermal correction to Gibbs Free Energy 0.215147 Eh
Sum of electronic and zero-point Energies -892.912279 Eh
Sum of electronic and thermal Energies -892.893904 Eh
Sum of electronic and thermal Enthalpies -892.892960 Eh
Sum of electronic and thermal Free Energies -892.962475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2822 -1.3607 -0.1265 1.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7100 -111.4216 -108.5597 -9.2004 2.8487 4.1329

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