GENERAL INFO

Title: 000263818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O4
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: -1100.67551892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5145 1.4330 -0.5508 10.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6749 -144.4628 -132.8561 -3.1511 -2.6308 -0.7398

JOB |

Energies

Energy Value Units
SCF Done: -1100.67552720 Eh
Zero-point correction 0.315842 Eh
Thermal correction to Energy 0.338213 Eh
Thermal correction to Enthalpy 0.339157 Eh
Thermal correction to Gibbs Free Energy 0.261846 Eh
Sum of electronic and zero-point Energies -1100.359685 Eh
Sum of electronic and thermal Energies -1100.337314 Eh
Sum of electronic and thermal Enthalpies -1100.336370 Eh
Sum of electronic and thermal Free Energies -1100.413681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4287 2.0250 0.2214 10.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0449 -143.9556 -132.7768 2.2873 -0.1248 -1.4275

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