GENERAL INFO

Title: 000181639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106029
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: -627.512511878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9441 2.8050 -0.5921 3.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2955 -85.9658 -82.5739 -1.2094 -5.4993 -2.1232

JOB |

Energies

Energy Value Units
SCF Done: -627.512577756 Eh
Zero-point correction 0.221556 Eh
Thermal correction to Energy 0.233531 Eh
Thermal correction to Enthalpy 0.234476 Eh
Thermal correction to Gibbs Free Energy 0.182196 Eh
Sum of electronic and zero-point Energies -627.291022 Eh
Sum of electronic and thermal Energies -627.279046 Eh
Sum of electronic and thermal Enthalpies -627.278102 Eh
Sum of electronic and thermal Free Energies -627.330382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8607 -2.8861 0.1981 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5267 -84.7804 -84.6021 -0.5637 4.4861 2.9970

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