GENERAL INFO

Title: 000214924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O5
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: -1173.51798598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 7.5823 -0.0020 7.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.4658 -130.7314 -133.4414 0.0027 -10.0327 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1173.51798541 Eh
Zero-point correction 0.279389 Eh
Thermal correction to Energy 0.300673 Eh
Thermal correction to Enthalpy 0.301617 Eh
Thermal correction to Gibbs Free Energy 0.226218 Eh
Sum of electronic and zero-point Energies -1173.238596 Eh
Sum of electronic and thermal Energies -1173.217313 Eh
Sum of electronic and thermal Enthalpies -1173.216369 Eh
Sum of electronic and thermal Free Energies -1173.291767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 7.5823 0.0012 7.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5000 -132.0175 -133.4072 -0.0010 -9.8279 -0.0026

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