GENERAL INFO

Title: 000145722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 5 O 5
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: -1073.03152912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3256 -5.4677 -3.9118 11.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6678 -128.5455 -125.7960 -20.2638 -17.9503 -8.0886

JOB |

Energies

Energy Value Units
SCF Done: -1073.03154404 Eh
Zero-point correction 0.203583 Eh
Thermal correction to Energy 0.221538 Eh
Thermal correction to Enthalpy 0.222482 Eh
Thermal correction to Gibbs Free Energy 0.154534 Eh
Sum of electronic and zero-point Energies -1072.827961 Eh
Sum of electronic and thermal Energies -1072.810006 Eh
Sum of electronic and thermal Enthalpies -1072.809062 Eh
Sum of electronic and thermal Free Energies -1072.877010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5846 -6.3482 0.0134 11.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3110 -133.5187 -119.0879 -28.7081 -0.0717 0.0180

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