GENERAL INFO

Title: 000094810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1055.68666666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3607 -0.0293 0.1835 1.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0834 -119.0023 -114.4457 -1.1750 5.0061 -1.7239

JOB |

Energies

Energy Value Units
SCF Done: -1055.68666537 Eh
Zero-point correction 0.193868 Eh
Thermal correction to Energy 0.211017 Eh
Thermal correction to Enthalpy 0.211961 Eh
Thermal correction to Gibbs Free Energy 0.146052 Eh
Sum of electronic and zero-point Energies -1055.492797 Eh
Sum of electronic and thermal Energies -1055.475649 Eh
Sum of electronic and thermal Enthalpies -1055.474704 Eh
Sum of electronic and thermal Free Energies -1055.540613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3600 -0.1877 -0.0238 1.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0539 -113.9116 -119.5754 5.4355 0.0087 0.1245

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