GENERAL INFO

Title: 000159463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -907.008899569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3999 -6.0431 -0.8092 11.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5921 -115.6639 -99.8885 18.1812 -9.0584 -0.8225

JOB |

Energies

Energy Value Units
SCF Done: -907.008893955 Eh
Zero-point correction 0.225953 Eh
Thermal correction to Energy 0.241868 Eh
Thermal correction to Enthalpy 0.242812 Eh
Thermal correction to Gibbs Free Energy 0.181570 Eh
Sum of electronic and zero-point Energies -906.782941 Eh
Sum of electronic and thermal Energies -906.767026 Eh
Sum of electronic and thermal Enthalpies -906.766082 Eh
Sum of electronic and thermal Free Energies -906.827324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8779 0.0725 -2.6826 11.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1097 -105.4209 -104.3563 10.7546 -14.2946 -2.5896

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