GENERAL INFO

Title: 000018882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 2
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: -740.640856942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8588 6.2681 -1.4571 8.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2530 -82.5955 -95.0065 -11.0875 1.5420 0.8593

JOB |

Energies

Energy Value Units
SCF Done: -740.640888715 Eh
Zero-point correction 0.228178 Eh
Thermal correction to Energy 0.242746 Eh
Thermal correction to Enthalpy 0.243690 Eh
Thermal correction to Gibbs Free Energy 0.185943 Eh
Sum of electronic and zero-point Energies -740.412711 Eh
Sum of electronic and thermal Energies -740.398143 Eh
Sum of electronic and thermal Enthalpies -740.397199 Eh
Sum of electronic and thermal Free Energies -740.454946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8361 6.4522 0.2219 8.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2882 -82.3960 -94.5514 -12.3469 -1.3137 1.0950

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