GENERAL INFO

Title: 000067246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 O 4
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: -905.731023394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 1.5607 0.0045 1.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2744 -111.5569 -113.0323 0.0210 -2.8686 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -905.731017292 Eh
Zero-point correction 0.197157 Eh
Thermal correction to Energy 0.214728 Eh
Thermal correction to Enthalpy 0.215673 Eh
Thermal correction to Gibbs Free Energy 0.149854 Eh
Sum of electronic and zero-point Energies -905.533860 Eh
Sum of electronic and thermal Energies -905.516289 Eh
Sum of electronic and thermal Enthalpies -905.515345 Eh
Sum of electronic and thermal Free Energies -905.581163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0041 -1.5609 1.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9715 -112.3334 -111.3007 -5.0040 0.0025 -0.0037

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