GENERAL INFO

Title: 000124007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91013
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: -703.632150600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0670 5.7851 -0.3987 6.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8316 -88.3978 -98.2352 23.5681 5.9801 -1.6111

JOB |

Energies

Energy Value Units
SCF Done: -703.632138732 Eh
Zero-point correction 0.233172 Eh
Thermal correction to Energy 0.246435 Eh
Thermal correction to Enthalpy 0.247380 Eh
Thermal correction to Gibbs Free Energy 0.192551 Eh
Sum of electronic and zero-point Energies -703.398966 Eh
Sum of electronic and thermal Energies -703.385703 Eh
Sum of electronic and thermal Enthalpies -703.384759 Eh
Sum of electronic and thermal Free Energies -703.439587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0277 5.8147 0.2390 6.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8963 -88.4269 -98.5109 -23.9582 6.1661 1.7580

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