GENERAL INFO

Title: 000023223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 3
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: -817.097285696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5776 -7.3726 -2.7315 7.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7924 -95.7694 -106.3134 -12.7112 -15.5763 -1.1662

JOB |

Energies

Energy Value Units
SCF Done: -817.097288909 Eh
Zero-point correction 0.255302 Eh
Thermal correction to Energy 0.272813 Eh
Thermal correction to Enthalpy 0.273757 Eh
Thermal correction to Gibbs Free Energy 0.206944 Eh
Sum of electronic and zero-point Energies -816.841987 Eh
Sum of electronic and thermal Energies -816.824476 Eh
Sum of electronic and thermal Enthalpies -816.823531 Eh
Sum of electronic and thermal Free Energies -816.890345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5810 -7.4636 -2.4717 7.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6839 -97.6432 -104.7490 -12.4891 -16.6897 -1.0762

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