GENERAL INFO

Title: 000131587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 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: -889.783940908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0145 -0.9547 1.3094 5.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6123 -114.0724 -106.1153 4.0459 -4.5007 -10.3984

JOB |

Energies

Energy Value Units
SCF Done: -889.783945121 Eh
Zero-point correction 0.213632 Eh
Thermal correction to Energy 0.230498 Eh
Thermal correction to Enthalpy 0.231442 Eh
Thermal correction to Gibbs Free Energy 0.167004 Eh
Sum of electronic and zero-point Energies -889.570313 Eh
Sum of electronic and thermal Energies -889.553447 Eh
Sum of electronic and thermal Enthalpies -889.552503 Eh
Sum of electronic and thermal Free Energies -889.616941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0275 0.0656 -1.5775 5.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6481 -121.2123 -99.1008 -0.2851 5.3775 -0.6794

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