GENERAL INFO

Title: 000247715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O4
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: -1024.62680083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6510 -1.4106 -0.3095 9.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1054 -136.3732 -124.4886 -1.7428 1.7182 4.1754

JOB |

Energies

Energy Value Units
SCF Done: -1024.62682178 Eh
Zero-point correction 0.304449 Eh
Thermal correction to Energy 0.326136 Eh
Thermal correction to Enthalpy 0.327081 Eh
Thermal correction to Gibbs Free Energy 0.251248 Eh
Sum of electronic and zero-point Energies -1024.322373 Eh
Sum of electronic and thermal Energies -1024.300685 Eh
Sum of electronic and thermal Enthalpies -1024.299741 Eh
Sum of electronic and thermal Free Energies -1024.375574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5993 -1.7615 0.0237 9.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7211 -137.5345 -123.1130 -1.5093 0.0343 0.0887

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