GENERAL INFO

Title: 000240493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N8O4
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: -1355.12808717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3354 -164.9878 -146.7901 0.0128 -57.8594 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1355.12808502 Eh
Zero-point correction 0.299293 Eh
Thermal correction to Energy 0.324354 Eh
Thermal correction to Enthalpy 0.325298 Eh
Thermal correction to Gibbs Free Energy 0.239304 Eh
Sum of electronic and zero-point Energies -1354.828792 Eh
Sum of electronic and thermal Energies -1354.803731 Eh
Sum of electronic and thermal Enthalpies -1354.802787 Eh
Sum of electronic and thermal Free Energies -1354.888781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.0137 -143.1139 -164.9878 -53.5981 0.0028 0.0016

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