GENERAL INFO

Title: 000206330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O4
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: -1008.72104359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7247 -4.8663 -1.9292 7.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2040 -123.3830 -120.7068 -9.9885 -12.0212 -9.1323

JOB |

Energies

Energy Value Units
SCF Done: -1008.72105152 Eh
Zero-point correction 0.320080 Eh
Thermal correction to Energy 0.341387 Eh
Thermal correction to Enthalpy 0.342331 Eh
Thermal correction to Gibbs Free Energy 0.269541 Eh
Sum of electronic and zero-point Energies -1008.400972 Eh
Sum of electronic and thermal Energies -1008.379665 Eh
Sum of electronic and thermal Enthalpies -1008.378720 Eh
Sum of electronic and thermal Free Energies -1008.451511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2288 4.5960 -3.4210 7.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6529 -117.0873 -125.1369 -8.5344 15.9503 7.1884

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