GENERAL INFO

Title: 000107669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84808
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: -627.525016706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4160 -5.3340 0.8485 5.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7811 -82.0029 -80.2920 9.3295 2.9128 4.5041

JOB |

Energies

Energy Value Units
SCF Done: -627.525004494 Eh
Zero-point correction 0.221183 Eh
Thermal correction to Energy 0.232982 Eh
Thermal correction to Enthalpy 0.233926 Eh
Thermal correction to Gibbs Free Energy 0.183700 Eh
Sum of electronic and zero-point Energies -627.303821 Eh
Sum of electronic and thermal Energies -627.292023 Eh
Sum of electronic and thermal Enthalpies -627.291079 Eh
Sum of electronic and thermal Free Energies -627.341304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3395 -5.3887 0.7046 5.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6998 -82.1529 -80.0132 8.7981 3.3180 4.7829

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