GENERAL INFO

Title: 000059399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37721
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: -627.469783228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5371 -0.5342 1.4312 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7095 -74.4135 -84.6777 10.3901 -0.3321 -0.4209

JOB |

Energies

Energy Value Units
SCF Done: -627.469783858 Eh
Zero-point correction 0.218786 Eh
Thermal correction to Energy 0.231886 Eh
Thermal correction to Enthalpy 0.232830 Eh
Thermal correction to Gibbs Free Energy 0.177312 Eh
Sum of electronic and zero-point Energies -627.250998 Eh
Sum of electronic and thermal Energies -627.237898 Eh
Sum of electronic and thermal Enthalpies -627.236954 Eh
Sum of electronic and thermal Free Energies -627.292472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5496 0.5571 1.4087 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8234 -74.7118 -84.7334 10.2156 -0.2730 0.0529

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