GENERAL INFO

Title: 000163537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100975
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: -703.627973538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3744 1.5256 0.0770 2.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2353 -90.8820 -98.5609 0.3473 0.0647 0.3016

JOB |

Energies

Energy Value Units
SCF Done: -703.627967269 Eh
Zero-point correction 0.231778 Eh
Thermal correction to Energy 0.245889 Eh
Thermal correction to Enthalpy 0.246833 Eh
Thermal correction to Gibbs Free Energy 0.189208 Eh
Sum of electronic and zero-point Energies -703.396190 Eh
Sum of electronic and thermal Energies -703.382079 Eh
Sum of electronic and thermal Enthalpies -703.381134 Eh
Sum of electronic and thermal Free Energies -703.438759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3655 -1.5354 -0.0005 2.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0927 -90.8900 -98.5716 -0.0780 -0.0250 0.0087

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