GENERAL INFO

Title: 000191668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 4 O 5
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: -1099.78615349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8057 -4.4839 -0.8205 7.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0338 -122.4981 -130.3964 -10.0443 -5.4489 -1.9291

JOB |

Energies

Energy Value Units
SCF Done: -1099.78615346 Eh
Zero-point correction 0.311892 Eh
Thermal correction to Energy 0.333638 Eh
Thermal correction to Enthalpy 0.334582 Eh
Thermal correction to Gibbs Free Energy 0.258944 Eh
Sum of electronic and zero-point Energies -1099.474262 Eh
Sum of electronic and thermal Energies -1099.452516 Eh
Sum of electronic and thermal Enthalpies -1099.451572 Eh
Sum of electronic and thermal Free Energies -1099.527210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9797 -4.2954 -0.5244 7.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8683 -121.4443 -129.9973 -9.0242 -4.2959 -1.7147

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