GENERAL INFO

Title: 000285254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O4
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: -892.208079806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8018 -1.0061 -3.5105 4.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4153 -105.3412 -112.7239 5.2089 13.8124 -0.8720

JOB |

Energies

Energy Value Units
SCF Done: -892.208055873 Eh
Zero-point correction 0.260682 Eh
Thermal correction to Energy 0.277344 Eh
Thermal correction to Enthalpy 0.278288 Eh
Thermal correction to Gibbs Free Energy 0.215437 Eh
Sum of electronic and zero-point Energies -891.947374 Eh
Sum of electronic and thermal Energies -891.930712 Eh
Sum of electronic and thermal Enthalpies -891.929768 Eh
Sum of electronic and thermal Free Energies -891.992618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9118 -3.5693 0.4375 4.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7904 -111.1125 -105.1424 14.9916 -2.8500 -0.8604

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