GENERAL INFO

Title: 000247637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N6O2
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: -1019.56351712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8957 -3.0266 0.0004 6.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8290 -117.8970 -131.5247 -4.7665 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1019.56351658 Eh
Zero-point correction 0.272773 Eh
Thermal correction to Energy 0.292527 Eh
Thermal correction to Enthalpy 0.293471 Eh
Thermal correction to Gibbs Free Energy 0.222551 Eh
Sum of electronic and zero-point Energies -1019.290744 Eh
Sum of electronic and thermal Energies -1019.270990 Eh
Sum of electronic and thermal Enthalpies -1019.270045 Eh
Sum of electronic and thermal Free Energies -1019.340966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8858 -3.0459 -0.0004 6.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4562 -117.9141 -131.5247 5.0343 0.0004 0.0004

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