GENERAL INFO

Title: 000297861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O7
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: -1272.33293010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6604 -1.8903 1.0463 3.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9500 -137.4278 -146.6972 -4.1621 -10.8145 -7.4763

JOB |

Energies

Energy Value Units
SCF Done: -1272.33281849 Eh
Zero-point correction 0.340909 Eh
Thermal correction to Energy 0.365578 Eh
Thermal correction to Enthalpy 0.366523 Eh
Thermal correction to Gibbs Free Energy 0.282684 Eh
Sum of electronic and zero-point Energies -1271.991910 Eh
Sum of electronic and thermal Energies -1271.967240 Eh
Sum of electronic and thermal Enthalpies -1271.966296 Eh
Sum of electronic and thermal Free Energies -1272.050135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1314 -0.3342 -1.3517 3.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9598 -137.4738 -143.9301 -6.6979 -11.8882 0.0498

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