GENERAL INFO

Title: 000124385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92893
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: -910.175306553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3315 1.9506 -1.7982 4.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6611 -131.2985 -113.6586 0.8102 -9.7740 3.3211

JOB |

Energies

Energy Value Units
SCF Done: -910.175309424 Eh
Zero-point correction 0.263304 Eh
Thermal correction to Energy 0.280649 Eh
Thermal correction to Enthalpy 0.281593 Eh
Thermal correction to Gibbs Free Energy 0.217860 Eh
Sum of electronic and zero-point Energies -909.912006 Eh
Sum of electronic and thermal Energies -909.894660 Eh
Sum of electronic and thermal Enthalpies -909.893716 Eh
Sum of electronic and thermal Free Energies -909.957449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2456 2.5448 -1.0605 4.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9128 -132.0257 -113.5153 3.2841 -8.7370 -2.7374

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