GENERAL INFO

Title: 000284017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O
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: -665.562264052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8858 2.2800 -2.4877 3.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3774 -84.0723 -84.0280 -1.6768 1.7035 -1.4944

JOB |

Energies

Energy Value Units
SCF Done: -665.562214511 Eh
Zero-point correction 0.228007 Eh
Thermal correction to Energy 0.239105 Eh
Thermal correction to Enthalpy 0.240049 Eh
Thermal correction to Gibbs Free Energy 0.190813 Eh
Sum of electronic and zero-point Energies -665.334208 Eh
Sum of electronic and thermal Energies -665.323109 Eh
Sum of electronic and thermal Enthalpies -665.322165 Eh
Sum of electronic and thermal Free Energies -665.371402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9040 3.3697 -0.0330 3.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0840 -82.7287 -85.5388 1.7629 -0.0528 0.0109

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