GENERAL INFO

Title: 000071228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46434
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: -910.189093518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3946 -7.4824 -1.4994 8.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6204 -120.9338 -108.4021 -4.8577 -1.1628 -0.6657

JOB |

Energies

Energy Value Units
SCF Done: -910.189092501 Eh
Zero-point correction 0.263204 Eh
Thermal correction to Energy 0.280699 Eh
Thermal correction to Enthalpy 0.281643 Eh
Thermal correction to Gibbs Free Energy 0.217687 Eh
Sum of electronic and zero-point Energies -909.925888 Eh
Sum of electronic and thermal Energies -909.908394 Eh
Sum of electronic and thermal Enthalpies -909.907449 Eh
Sum of electronic and thermal Free Energies -909.971405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3186 7.5594 -1.2655 8.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1702 -121.5746 -108.5094 -4.5770 1.1604 0.6690

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