GENERAL INFO

Title: 000101111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81045
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: -1193.62904263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2376 -1.9686 -2.2975 5.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1025 -151.6695 -132.7380 3.1304 8.6500 -5.0078

JOB |

Energies

Energy Value Units
SCF Done: -1193.62898507 Eh
Zero-point correction 0.279710 Eh
Thermal correction to Energy 0.302548 Eh
Thermal correction to Enthalpy 0.303492 Eh
Thermal correction to Gibbs Free Energy 0.223170 Eh
Sum of electronic and zero-point Energies -1193.349275 Eh
Sum of electronic and thermal Energies -1193.326437 Eh
Sum of electronic and thermal Enthalpies -1193.325493 Eh
Sum of electronic and thermal Free Energies -1193.405815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1334 2.0633 2.4012 5.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2535 -149.3876 -136.0474 0.1304 -11.0154 -6.8272

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