GENERAL INFO

Title: 000293727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O6
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: -1119.78012083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6951 1.7040 -2.4372 4.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8596 -141.2170 -139.6077 -14.1557 14.1704 -2.9172

JOB |

Energies

Energy Value Units
SCF Done: -1119.78000493 Eh
Zero-point correction 0.301016 Eh
Thermal correction to Energy 0.321077 Eh
Thermal correction to Enthalpy 0.322022 Eh
Thermal correction to Gibbs Free Energy 0.251720 Eh
Sum of electronic and zero-point Energies -1119.478989 Eh
Sum of electronic and thermal Energies -1119.458928 Eh
Sum of electronic and thermal Enthalpies -1119.457983 Eh
Sum of electronic and thermal Free Energies -1119.528285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4903 -2.1843 -2.2653 4.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4074 -142.2469 -141.0521 -13.3218 -11.2430 1.9191

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