GENERAL INFO

Title: 000126625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 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: -757.687944280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7223 1.7181 -1.1054 3.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6107 -95.9090 -103.4541 -25.1064 6.7771 2.3000

JOB |

Energies

Energy Value Units
SCF Done: -757.687991281 Eh
Zero-point correction 0.223674 Eh
Thermal correction to Energy 0.238629 Eh
Thermal correction to Enthalpy 0.239573 Eh
Thermal correction to Gibbs Free Energy 0.181375 Eh
Sum of electronic and zero-point Energies -757.464317 Eh
Sum of electronic and thermal Energies -757.449362 Eh
Sum of electronic and thermal Enthalpies -757.448418 Eh
Sum of electronic and thermal Free Energies -757.506617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8007 -1.5906 -1.1002 3.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3537 -99.5646 -102.6304 -24.4775 -5.6569 -2.0441

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