GENERAL INFO

Title: 000268294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O
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: -835.036983374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9709 -1.9124 -1.2464 3.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9616 -104.3262 -110.1201 5.3941 5.9621 6.8783

JOB |

Energies

Energy Value Units
SCF Done: -835.036968622 Eh
Zero-point correction 0.256691 Eh
Thermal correction to Energy 0.273469 Eh
Thermal correction to Enthalpy 0.274414 Eh
Thermal correction to Gibbs Free Energy 0.209638 Eh
Sum of electronic and zero-point Energies -834.780278 Eh
Sum of electronic and thermal Energies -834.763499 Eh
Sum of electronic and thermal Enthalpies -834.762555 Eh
Sum of electronic and thermal Free Energies -834.827331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9183 -2.3216 0.3614 3.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4015 -99.8777 -114.5029 7.5634 1.0156 -1.3980

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