GENERAL INFO

Title: 000184438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112673
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: -627.525021709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4423 -5.3117 -0.9053 5.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5666 -82.0502 -80.4271 9.3215 -2.7938 -4.4174

JOB |

Energies

Energy Value Units
SCF Done: -627.525004771 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 0.183696 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 -627.291076 Eh
Sum of electronic and thermal Free Energies -627.341309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3460 -5.3844 0.7077 5.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6105 -82.1761 -80.0408 -8.8251 -3.3265 4.7676

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