GENERAL INFO

Title: 000019045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13131
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: -627.519617562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3751 -0.5816 -1.6625 4.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4154 -83.3034 -79.8526 -0.2700 -5.0234 -1.3852

JOB |

Energies

Energy Value Units
SCF Done: -627.519602547 Eh
Zero-point correction 0.218746 Eh
Thermal correction to Energy 0.232398 Eh
Thermal correction to Enthalpy 0.233342 Eh
Thermal correction to Gibbs Free Energy 0.177123 Eh
Sum of electronic and zero-point Energies -627.300857 Eh
Sum of electronic and thermal Energies -627.287205 Eh
Sum of electronic and thermal Enthalpies -627.286261 Eh
Sum of electronic and thermal Free Energies -627.342480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4460 -0.0574 1.5723 4.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3609 -82.4876 -80.7384 -2.4234 3.7629 -2.0623

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