GENERAL INFO

Title: 000019893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 2
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: -778.735061824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2442 4.2156 0.2098 5.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4002 -105.8662 -101.3478 -18.7518 -1.4063 -0.1695

JOB |

Energies

Energy Value Units
SCF Done: -778.735064769 Eh
Zero-point correction 0.230159 Eh
Thermal correction to Energy 0.247619 Eh
Thermal correction to Enthalpy 0.248563 Eh
Thermal correction to Gibbs Free Energy 0.181185 Eh
Sum of electronic and zero-point Energies -778.504906 Eh
Sum of electronic and thermal Energies -778.487446 Eh
Sum of electronic and thermal Enthalpies -778.486501 Eh
Sum of electronic and thermal Free Energies -778.553879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1709 -4.2925 0.0807 5.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9911 -106.9445 -101.3411 18.2724 0.3060 0.1468

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