GENERAL INFO

Title: 000240866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O7
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: -1361.90627626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 1.5039 0.0078 1.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2241 -170.2593 -165.8226 -0.0405 4.9952 -0.0397

JOB |

Energies

Energy Value Units
SCF Done: -1361.90627557 Eh
Zero-point correction 0.290207 Eh
Thermal correction to Energy 0.313574 Eh
Thermal correction to Enthalpy 0.314518 Eh
Thermal correction to Gibbs Free Energy 0.233975 Eh
Sum of electronic and zero-point Energies -1361.616069 Eh
Sum of electronic and thermal Energies -1361.592702 Eh
Sum of electronic and thermal Enthalpies -1361.591758 Eh
Sum of electronic and thermal Free Energies -1361.672300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -1.5039 -0.0047 1.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2572 -169.8377 -165.7892 0.0273 -5.0925 -0.0288

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