GENERAL INFO

Title: 000037554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 O 5
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: -1039.83852944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7756 2.9976 0.3078 8.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3831 -116.5735 -120.8652 -13.7052 -0.9096 0.4428

JOB |

Energies

Energy Value Units
SCF Done: -1039.83852819 Eh
Zero-point correction 0.207491 Eh
Thermal correction to Energy 0.225010 Eh
Thermal correction to Enthalpy 0.225954 Eh
Thermal correction to Gibbs Free Energy 0.158835 Eh
Sum of electronic and zero-point Energies -1039.631037 Eh
Sum of electronic and thermal Energies -1039.613518 Eh
Sum of electronic and thermal Enthalpies -1039.612574 Eh
Sum of electronic and thermal Free Energies -1039.679693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7996 2.9502 -0.0150 8.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6677 -117.0408 -120.9068 13.5445 0.2292 0.0253

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