GENERAL INFO

Title: 000155218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 7
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: -1193.78077453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6293 2.2715 -0.6459 2.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2531 -119.3496 -142.9592 -9.9142 -6.7386 -1.5000

JOB |

Energies

Energy Value Units
SCF Done: -1193.78076352 Eh
Zero-point correction 0.280793 Eh
Thermal correction to Energy 0.304831 Eh
Thermal correction to Enthalpy 0.305775 Eh
Thermal correction to Gibbs Free Energy 0.221902 Eh
Sum of electronic and zero-point Energies -1193.499971 Eh
Sum of electronic and thermal Energies -1193.475933 Eh
Sum of electronic and thermal Enthalpies -1193.474989 Eh
Sum of electronic and thermal Free Energies -1193.558861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5618 -2.1892 1.0001 2.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4814 -121.2660 -142.0338 10.5405 4.0881 -5.6142

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