GENERAL INFO

Title: 000273880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O2
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: -966.641223159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1423 -2.1118 5.6000 5.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6624 -108.5641 -124.8100 -8.6489 32.0268 2.2934

JOB |

Energies

Energy Value Units
SCF Done: -966.641241666 Eh
Zero-point correction 0.299643 Eh
Thermal correction to Energy 0.320289 Eh
Thermal correction to Enthalpy 0.321234 Eh
Thermal correction to Gibbs Free Energy 0.247505 Eh
Sum of electronic and zero-point Energies -966.341599 Eh
Sum of electronic and thermal Energies -966.320952 Eh
Sum of electronic and thermal Enthalpies -966.320008 Eh
Sum of electronic and thermal Free Energies -966.393737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0431 2.4975 5.4406 5.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9575 -109.6226 -123.6370 -10.6417 -30.0160 -4.1833

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