GENERAL INFO

Title: 000154821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 1
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: -627.440934399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5608 0.6186 -2.4205 4.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8251 -88.4474 -75.9910 4.5081 -5.2476 -3.4814

JOB |

Energies

Energy Value Units
SCF Done: -627.440985556 Eh
Zero-point correction 0.216821 Eh
Thermal correction to Energy 0.230710 Eh
Thermal correction to Enthalpy 0.231654 Eh
Thermal correction to Gibbs Free Energy 0.173908 Eh
Sum of electronic and zero-point Energies -627.224165 Eh
Sum of electronic and thermal Energies -627.210276 Eh
Sum of electronic and thermal Enthalpies -627.209332 Eh
Sum of electronic and thermal Free Energies -627.267078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6362 0.7116 2.2776 4.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8032 -88.3164 -75.5656 -1.0409 5.7688 3.7423

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