GENERAL INFO

Title: 000283165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O
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: -720.861980615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1160 3.2189 0.9925 4.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2933 -91.2997 -94.1721 -10.1479 -2.4072 -0.6108

JOB |

Energies

Energy Value Units
SCF Done: -720.862025245 Eh
Zero-point correction 0.243262 Eh
Thermal correction to Energy 0.256809 Eh
Thermal correction to Enthalpy 0.257753 Eh
Thermal correction to Gibbs Free Energy 0.202481 Eh
Sum of electronic and zero-point Energies -720.618763 Eh
Sum of electronic and thermal Energies -720.605216 Eh
Sum of electronic and thermal Enthalpies -720.604272 Eh
Sum of electronic and thermal Free Energies -720.659544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7591 -3.6475 0.3710 4.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6754 -94.4256 -93.8063 -10.6640 0.4556 0.7092

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