GENERAL INFO

Title: 000038327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 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: -887.562384477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2976 0.4040 0.8028 6.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0414 -99.9311 -101.9604 -0.3330 -1.6751 -3.0261

JOB |

Energies

Energy Value Units
SCF Done: -887.562357497 Eh
Zero-point correction 0.183033 Eh
Thermal correction to Energy 0.199161 Eh
Thermal correction to Enthalpy 0.200105 Eh
Thermal correction to Gibbs Free Energy 0.135556 Eh
Sum of electronic and zero-point Energies -887.379324 Eh
Sum of electronic and thermal Energies -887.363196 Eh
Sum of electronic and thermal Enthalpies -887.362252 Eh
Sum of electronic and thermal Free Energies -887.426802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2865 0.9699 0.1035 6.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7973 -103.7551 -98.1879 -1.0069 -0.9036 -1.5040

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