GENERAL INFO

Title: 000004990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 4
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: -892.242433967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 2.4135 5.1060 5.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4072 -110.2141 -101.9945 0.1421 -0.0609 -4.4105

JOB |

Energies

Energy Value Units
SCF Done: -892.242461205 Eh
Zero-point correction 0.258618 Eh
Thermal correction to Energy 0.277694 Eh
Thermal correction to Enthalpy 0.278638 Eh
Thermal correction to Gibbs Free Energy 0.205737 Eh
Sum of electronic and zero-point Energies -891.983843 Eh
Sum of electronic and thermal Energies -891.964768 Eh
Sum of electronic and thermal Enthalpies -891.963824 Eh
Sum of electronic and thermal Free Energies -892.036724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0097 4.5049 -3.4062 5.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4078 -100.0174 -113.7623 -0.0451 -0.1279 3.5923

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