GENERAL INFO

Title: 000163538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -703.619087024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6003 3.8354 0.0062 4.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0009 -84.5820 -98.4624 -2.8424 0.5740 0.0449

JOB |

Energies

Energy Value Units
SCF Done: -703.619080508 Eh
Zero-point correction 0.232071 Eh
Thermal correction to Energy 0.245900 Eh
Thermal correction to Enthalpy 0.246845 Eh
Thermal correction to Gibbs Free Energy 0.190524 Eh
Sum of electronic and zero-point Energies -703.387010 Eh
Sum of electronic and thermal Energies -703.373180 Eh
Sum of electronic and thermal Enthalpies -703.372236 Eh
Sum of electronic and thermal Free Energies -703.428557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5235 -3.8665 -0.0312 4.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2295 -85.2127 -98.4723 3.1964 -0.1286 0.1143

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