GENERAL INFO

Title: 000241744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O4
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: -1136.38269021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0552 -6.8253 0.0350 6.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9246 -150.5057 -133.2852 -0.2553 -24.7991 -0.0992

JOB |

Energies

Energy Value Units
SCF Done: -1136.38268958 Eh
Zero-point correction 0.278706 Eh
Thermal correction to Energy 0.299926 Eh
Thermal correction to Enthalpy 0.300870 Eh
Thermal correction to Gibbs Free Energy 0.223249 Eh
Sum of electronic and zero-point Energies -1136.103983 Eh
Sum of electronic and thermal Energies -1136.082764 Eh
Sum of electronic and thermal Enthalpies -1136.081820 Eh
Sum of electronic and thermal Free Energies -1136.159440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 6.8256 -0.0011 6.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4158 -146.5972 -132.7968 -0.0057 24.4314 0.0012

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