GENERAL INFO

Title: 000184439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112672
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: -627.525021975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4471 -5.3078 0.9167 5.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5225 -82.0567 -80.4482 9.3370 2.7703 4.4119

JOB |

Energies

Energy Value Units
SCF Done: -627.525004609 Eh
Zero-point correction 0.221184 Eh
Thermal correction to Energy 0.232984 Eh
Thermal correction to Enthalpy 0.233928 Eh
Thermal correction to Gibbs Free Energy 0.183695 Eh
Sum of electronic and zero-point Energies -627.303821 Eh
Sum of electronic and thermal Energies -627.292021 Eh
Sum of electronic and thermal Enthalpies -627.291077 Eh
Sum of electronic and thermal Free Energies -627.341310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3465 -5.3844 0.7081 5.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6057 -82.1757 -80.0437 8.8257 3.3270 4.7678

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