GENERAL INFO

Title: 000020147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15054
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: -856.265861994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9871 -0.7191 -2.2978 10.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1507 -103.0721 -104.3650 0.1080 11.9287 -13.6737

JOB |

Energies

Energy Value Units
SCF Done: -856.265866212 Eh
Zero-point correction 0.282073 Eh
Thermal correction to Energy 0.300586 Eh
Thermal correction to Enthalpy 0.301530 Eh
Thermal correction to Gibbs Free Energy 0.233186 Eh
Sum of electronic and zero-point Energies -855.983793 Eh
Sum of electronic and thermal Energies -855.965280 Eh
Sum of electronic and thermal Enthalpies -855.964336 Eh
Sum of electronic and thermal Free Energies -856.032681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0494 -0.1733 2.1261 10.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5236 -100.9014 -107.1465 -0.2235 11.6804 13.8309

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