GENERAL INFO

Title: 000175832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 7 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: -1148.83638421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4609 -2.2416 3.0044 4.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9554 -124.3590 -138.0895 -1.3080 -12.0265 -6.9664

JOB |

Energies

Energy Value Units
SCF Done: -1148.83635108 Eh
Zero-point correction 0.271841 Eh
Thermal correction to Energy 0.292804 Eh
Thermal correction to Enthalpy 0.293749 Eh
Thermal correction to Gibbs Free Energy 0.220190 Eh
Sum of electronic and zero-point Energies -1148.564510 Eh
Sum of electronic and thermal Energies -1148.543547 Eh
Sum of electronic and thermal Enthalpies -1148.542602 Eh
Sum of electronic and thermal Free Energies -1148.616161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5083 -3.3656 -1.5774 4.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3177 -121.5179 -140.9316 -4.2468 -10.9254 -2.0119

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