GENERAL INFO

Title: 000094789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 3
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: -985.353700047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2065 -1.6683 -0.7577 11.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3850 -139.3715 -121.8659 -11.2793 -1.4294 2.1680

JOB |

Energies

Energy Value Units
SCF Done: -985.353686775 Eh
Zero-point correction 0.266043 Eh
Thermal correction to Energy 0.284963 Eh
Thermal correction to Enthalpy 0.285907 Eh
Thermal correction to Gibbs Free Energy 0.218705 Eh
Sum of electronic and zero-point Energies -985.087644 Eh
Sum of electronic and thermal Energies -985.068724 Eh
Sum of electronic and thermal Enthalpies -985.067780 Eh
Sum of electronic and thermal Free Energies -985.134982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1487 2.0328 -0.7199 11.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3175 -138.9893 -121.8659 -10.7144 1.4072 -2.1422

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