GENERAL INFO

Title: 000196064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 4
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: -1060.49630551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4851 -6.3698 -1.6535 7.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6284 -143.0314 -126.3113 10.5242 -3.5818 -4.9543

JOB |

Energies

Energy Value Units
SCF Done: -1060.49631181 Eh
Zero-point correction 0.270362 Eh
Thermal correction to Energy 0.289948 Eh
Thermal correction to Enthalpy 0.290892 Eh
Thermal correction to Gibbs Free Energy 0.222003 Eh
Sum of electronic and zero-point Energies -1060.225950 Eh
Sum of electronic and thermal Energies -1060.206364 Eh
Sum of electronic and thermal Enthalpies -1060.205420 Eh
Sum of electronic and thermal Free Energies -1060.274308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4279 5.7995 0.5722 7.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5111 -141.8785 -125.1804 -13.0275 4.7338 -2.9516

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