GENERAL INFO

Title: 000257876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O4
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: -1059.07836802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -0.0010 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9753 -114.5119 -126.3426 9.3214 -0.7001 0.3210

JOB |

Energies

Energy Value Units
SCF Done: -1059.07836213 Eh
Zero-point correction 0.243184 Eh
Thermal correction to Energy 0.263306 Eh
Thermal correction to Enthalpy 0.264250 Eh
Thermal correction to Gibbs Free Energy 0.190743 Eh
Sum of electronic and zero-point Energies -1058.835178 Eh
Sum of electronic and thermal Energies -1058.815056 Eh
Sum of electronic and thermal Enthalpies -1058.814112 Eh
Sum of electronic and thermal Free Energies -1058.887619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4600 -115.0275 -126.3420 -11.7190 0.0072 -0.0153

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