GENERAL INFO

Title: 000299500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O4
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: -982.913557244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5310 -1.1690 -0.1768 8.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6272 -122.1427 -115.7779 -2.2222 -0.0652 -2.0529

JOB |

Energies

Energy Value Units
SCF Done: -982.913543969 Eh
Zero-point correction 0.230758 Eh
Thermal correction to Energy 0.250016 Eh
Thermal correction to Enthalpy 0.250960 Eh
Thermal correction to Gibbs Free Energy 0.180988 Eh
Sum of electronic and zero-point Energies -982.682786 Eh
Sum of electronic and thermal Energies -982.663528 Eh
Sum of electronic and thermal Enthalpies -982.662584 Eh
Sum of electronic and thermal Free Energies -982.732556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5308 -1.0740 -0.4895 8.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5836 -122.7487 -115.3916 -2.0124 1.0900 -0.9279

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