GENERAL INFO

Title: 000263724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4
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: -721.675451098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9077 -3.9143 -0.0153 6.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8255 -108.9092 -116.6314 -6.6010 2.2043 2.1928

JOB |

Energies

Energy Value Units
SCF Done: -721.675451705 Eh
Zero-point correction 0.238713 Eh
Thermal correction to Energy 0.257788 Eh
Thermal correction to Enthalpy 0.258732 Eh
Thermal correction to Gibbs Free Energy 0.190938 Eh
Sum of electronic and zero-point Energies -721.436739 Eh
Sum of electronic and thermal Energies -721.417664 Eh
Sum of electronic and thermal Enthalpies -721.416720 Eh
Sum of electronic and thermal Free Energies -721.484514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6220 4.2383 -0.2810 6.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1528 -109.1432 -116.1443 -5.2014 -1.7752 -2.7561

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