GENERAL INFO

Title: 000009509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 4 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: -1095.04781242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 6.8646 0.0003 6.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4788 -112.3324 -128.2223 0.0200 -0.0013 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1095.04781242 Eh
Zero-point correction 0.224189 Eh
Thermal correction to Energy 0.242839 Eh
Thermal correction to Enthalpy 0.243783 Eh
Thermal correction to Gibbs Free Energy 0.174327 Eh
Sum of electronic and zero-point Energies -1094.823623 Eh
Sum of electronic and thermal Energies -1094.804973 Eh
Sum of electronic and thermal Enthalpies -1094.804029 Eh
Sum of electronic and thermal Free Energies -1094.873486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 6.8646 0.0003 6.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4787 -112.3340 -128.2223 0.0212 -0.0013 -0.0012

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