GENERAL INFO

Title: 000277310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O4
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: -1019.90895705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1762 5.6556 -1.3796 6.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0603 -116.7190 -119.8173 17.1173 -0.9433 -5.9276

JOB |

Energies

Energy Value Units
SCF Done: -1019.90897665 Eh
Zero-point correction 0.217913 Eh
Thermal correction to Energy 0.235578 Eh
Thermal correction to Enthalpy 0.236522 Eh
Thermal correction to Gibbs Free Energy 0.169916 Eh
Sum of electronic and zero-point Energies -1019.691064 Eh
Sum of electronic and thermal Energies -1019.673399 Eh
Sum of electronic and thermal Enthalpies -1019.672455 Eh
Sum of electronic and thermal Free Energies -1019.739060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7812 -5.8995 0.8030 6.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1652 -113.9137 -123.4422 15.2938 -6.1090 3.8466

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