GENERAL INFO

Title: 000003277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 5 O 2
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: -967.844890009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4789 1.4909 0.4175 3.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2951 -105.8331 -124.9610 -3.0549 -0.6743 0.8177

JOB |

Energies

Energy Value Units
SCF Done: -967.844886374 Eh
Zero-point correction 0.320520 Eh
Thermal correction to Energy 0.342054 Eh
Thermal correction to Enthalpy 0.342999 Eh
Thermal correction to Gibbs Free Energy 0.268448 Eh
Sum of electronic and zero-point Energies -967.524367 Eh
Sum of electronic and thermal Energies -967.502832 Eh
Sum of electronic and thermal Enthalpies -967.501888 Eh
Sum of electronic and thermal Free Energies -967.576439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5725 1.2700 0.3562 3.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4705 -106.2028 -125.1235 -3.3915 0.1930 0.3476

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