GENERAL INFO

Title: 000100356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109247
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: -921.701917790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8937 3.6981 1.0824 4.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1067 -105.2057 -106.3568 35.6758 3.7192 -1.9635

JOB |

Energies

Energy Value Units
SCF Done: -921.701905042 Eh
Zero-point correction 0.189804 Eh
Thermal correction to Energy 0.205467 Eh
Thermal correction to Enthalpy 0.206411 Eh
Thermal correction to Gibbs Free Energy 0.146906 Eh
Sum of electronic and zero-point Energies -921.512101 Eh
Sum of electronic and thermal Energies -921.496438 Eh
Sum of electronic and thermal Enthalpies -921.495494 Eh
Sum of electronic and thermal Free Energies -921.554999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5793 -3.9286 0.7057 4.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7934 -101.2288 -106.0750 36.2590 1.2936 -2.8968

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