GENERAL INFO

Title: 000284693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O5
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: -1043.45950692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1245 3.2176 -0.3280 7.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4144 -125.3797 -125.9977 1.3758 7.8814 -6.5450

JOB |

Energies

Energy Value Units
SCF Done: -1043.45957047 Eh
Zero-point correction 0.277644 Eh
Thermal correction to Energy 0.295930 Eh
Thermal correction to Enthalpy 0.296874 Eh
Thermal correction to Gibbs Free Energy 0.231880 Eh
Sum of electronic and zero-point Energies -1043.181927 Eh
Sum of electronic and thermal Energies -1043.163641 Eh
Sum of electronic and thermal Enthalpies -1043.162697 Eh
Sum of electronic and thermal Free Energies -1043.227690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6820 4.0447 0.4778 7.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4820 -127.1734 -126.1864 -2.6471 2.1569 -6.5359

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