GENERAL INFO

Title: 000117774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 5 O 3
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: -1039.33790380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1710 -2.5351 1.0092 9.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1301 -116.0711 -126.3887 -14.7039 9.0099 -8.0818

JOB |

Energies

Energy Value Units
SCF Done: -1039.33798987 Eh
Zero-point correction 0.258769 Eh
Thermal correction to Energy 0.278612 Eh
Thermal correction to Enthalpy 0.279556 Eh
Thermal correction to Gibbs Free Energy 0.206911 Eh
Sum of electronic and zero-point Energies -1039.079221 Eh
Sum of electronic and thermal Energies -1039.059378 Eh
Sum of electronic and thermal Enthalpies -1039.058434 Eh
Sum of electronic and thermal Free Energies -1039.131079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1158 -2.9083 -0.0509 9.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0551 -110.6383 -130.7978 -16.6628 -1.0961 0.0317

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