GENERAL INFO

Title: 000295729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O
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: -703.639962093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2604 2.2109 0.3816 2.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2684 -86.2330 -95.0517 8.1763 0.0541 2.2113

JOB |

Energies

Energy Value Units
SCF Done: -703.639943987 Eh
Zero-point correction 0.230331 Eh
Thermal correction to Energy 0.243795 Eh
Thermal correction to Enthalpy 0.244740 Eh
Thermal correction to Gibbs Free Energy 0.189652 Eh
Sum of electronic and zero-point Energies -703.409613 Eh
Sum of electronic and thermal Energies -703.396149 Eh
Sum of electronic and thermal Enthalpies -703.395204 Eh
Sum of electronic and thermal Free Energies -703.450292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1869 2.2126 -0.4134 2.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7654 -85.9035 -94.9882 -7.9516 0.1237 -2.4310

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