GENERAL INFO

Title: 000190962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -856.236910428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2860 1.7141 0.8691 1.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4511 -94.6465 -102.6352 -2.2959 -4.7540 -8.7053

JOB |

Energies

Energy Value Units
SCF Done: -856.236914125 Eh
Zero-point correction 0.281659 Eh
Thermal correction to Energy 0.300416 Eh
Thermal correction to Enthalpy 0.301360 Eh
Thermal correction to Gibbs Free Energy 0.230950 Eh
Sum of electronic and zero-point Energies -855.955255 Eh
Sum of electronic and thermal Energies -855.936498 Eh
Sum of electronic and thermal Enthalpies -855.935554 Eh
Sum of electronic and thermal Free Energies -856.005965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1176 1.2463 -0.9866 1.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2417 -97.1231 -104.2181 4.9662 -0.1646 9.2871

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