GENERAL INFO

Title: 000077747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55604
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: -740.711626081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4625 4.0439 0.0009 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5718 -92.8161 -96.8502 -2.4769 0.0090 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -740.711625021 Eh
Zero-point correction 0.227678 Eh
Thermal correction to Energy 0.242915 Eh
Thermal correction to Enthalpy 0.243859 Eh
Thermal correction to Gibbs Free Energy 0.184738 Eh
Sum of electronic and zero-point Energies -740.483947 Eh
Sum of electronic and thermal Energies -740.468711 Eh
Sum of electronic and thermal Enthalpies -740.467766 Eh
Sum of electronic and thermal Free Energies -740.526887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5683 -4.0304 0.0011 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8231 -92.9785 -96.8500 -3.6941 0.0036 0.0013

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