GENERAL INFO

Title: 000125654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 6 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: -978.287922730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0671 -2.5932 -2.0760 3.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4191 -113.4154 -117.0615 -14.7532 -16.7088 2.7947

JOB |

Energies

Energy Value Units
SCF Done: -978.287924876 Eh
Zero-point correction 0.228045 Eh
Thermal correction to Energy 0.245289 Eh
Thermal correction to Enthalpy 0.246233 Eh
Thermal correction to Gibbs Free Energy 0.182656 Eh
Sum of electronic and zero-point Energies -978.059880 Eh
Sum of electronic and thermal Energies -978.042636 Eh
Sum of electronic and thermal Enthalpies -978.041692 Eh
Sum of electronic and thermal Free Energies -978.105269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1055 3.0723 1.1973 3.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5462 -109.1766 -120.6963 22.3607 2.5809 -3.0715

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