GENERAL INFO

Title: 000039028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 5 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: -921.775563013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9625 -2.4104 -0.0141 5.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2973 -101.5734 -102.0973 17.6265 0.0700 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -921.775567225 Eh
Zero-point correction 0.187861 Eh
Thermal correction to Energy 0.204113 Eh
Thermal correction to Enthalpy 0.205057 Eh
Thermal correction to Gibbs Free Energy 0.140872 Eh
Sum of electronic and zero-point Energies -921.587706 Eh
Sum of electronic and thermal Energies -921.571454 Eh
Sum of electronic and thermal Enthalpies -921.570510 Eh
Sum of electronic and thermal Free Energies -921.634695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9368 2.4628 0.0141 5.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8473 -101.2425 -102.0973 -17.3814 -0.0703 -0.0163

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