GENERAL INFO

Title: 000072208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 O 3
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: -885.895816981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6829 4.2002 -0.6192 5.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1288 -104.8505 -102.6810 -23.9658 5.2998 6.5827

JOB |

Energies

Energy Value Units
SCF Done: -885.895810622 Eh
Zero-point correction 0.214435 Eh
Thermal correction to Energy 0.229751 Eh
Thermal correction to Enthalpy 0.230696 Eh
Thermal correction to Gibbs Free Energy 0.170785 Eh
Sum of electronic and zero-point Energies -885.681376 Eh
Sum of electronic and thermal Energies -885.666059 Eh
Sum of electronic and thermal Enthalpies -885.665115 Eh
Sum of electronic and thermal Free Energies -885.725026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6371 -4.2302 0.6821 5.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5444 -105.3983 -102.9048 24.4162 -5.3972 6.4429

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