GENERAL INFO

Title: 000019690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 2
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: -910.047153054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2424 -3.2381 -0.5714 10.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3005 -110.8396 -120.3785 23.9520 1.6289 0.1183

JOB |

Energies

Energy Value Units
SCF Done: -910.047147116 Eh
Zero-point correction 0.259704 Eh
Thermal correction to Energy 0.277887 Eh
Thermal correction to Enthalpy 0.278831 Eh
Thermal correction to Gibbs Free Energy 0.211342 Eh
Sum of electronic and zero-point Energies -909.787443 Eh
Sum of electronic and thermal Energies -909.769260 Eh
Sum of electronic and thermal Enthalpies -909.768316 Eh
Sum of electronic and thermal Free Energies -909.835806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1775 3.4858 -0.0051 10.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5646 -111.6292 -120.3274 23.5431 -0.1873 0.1266

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