GENERAL INFO

Title: 000274902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O3
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: -856.273333536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9340 3.1809 -2.0553 6.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8174 -102.5579 -101.7718 1.1911 1.6569 -4.2502

JOB |

Energies

Energy Value Units
SCF Done: -856.273353583 Eh
Zero-point correction 0.281801 Eh
Thermal correction to Energy 0.300949 Eh
Thermal correction to Enthalpy 0.301893 Eh
Thermal correction to Gibbs Free Energy 0.231401 Eh
Sum of electronic and zero-point Energies -855.991552 Eh
Sum of electronic and thermal Energies -855.972405 Eh
Sum of electronic and thermal Enthalpies -855.971460 Eh
Sum of electronic and thermal Free Energies -856.041953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8923 -2.9453 2.4639 6.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6457 -99.1258 -105.7300 -0.2112 -0.4321 -2.6284

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