GENERAL INFO

Title: 000259541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5O4
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: -1114.44138665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5432 -4.4321 -0.9843 5.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4332 -136.8566 -133.0429 14.0934 4.1308 0.9701

JOB |

Energies

Energy Value Units
SCF Done: -1114.44138552 Eh
Zero-point correction 0.262305 Eh
Thermal correction to Energy 0.282859 Eh
Thermal correction to Enthalpy 0.283803 Eh
Thermal correction to Gibbs Free Energy 0.210498 Eh
Sum of electronic and zero-point Energies -1114.179080 Eh
Sum of electronic and thermal Energies -1114.158527 Eh
Sum of electronic and thermal Enthalpies -1114.157583 Eh
Sum of electronic and thermal Free Energies -1114.230887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5144 -4.4527 0.9651 5.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3571 -137.0225 -133.1438 -14.1811 4.1047 -0.7889

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