GENERAL INFO

Title: 000063873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 1
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: -720.867275549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7542 -0.1825 1.3359 2.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8693 -99.5133 -93.9246 1.5843 3.1333 5.7935

JOB |

Energies

Energy Value Units
SCF Done: -720.867232792 Eh
Zero-point correction 0.242360 Eh
Thermal correction to Energy 0.256981 Eh
Thermal correction to Enthalpy 0.257925 Eh
Thermal correction to Gibbs Free Energy 0.199462 Eh
Sum of electronic and zero-point Energies -720.624873 Eh
Sum of electronic and thermal Energies -720.610252 Eh
Sum of electronic and thermal Enthalpies -720.609307 Eh
Sum of electronic and thermal Free Energies -720.667771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5444 1.2404 -0.9845 2.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6740 -102.2811 -91.4171 -1.3397 -2.6466 -2.3856

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