GENERAL INFO

Title: 000037046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 O 3
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: -847.781672177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0535 -3.0128 -0.0066 3.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2967 -112.6305 -99.1473 -16.1876 -2.6364 2.2600

JOB |

Energies

Energy Value Units
SCF Done: -847.781678466 Eh
Zero-point correction 0.207113 Eh
Thermal correction to Energy 0.222834 Eh
Thermal correction to Enthalpy 0.223778 Eh
Thermal correction to Gibbs Free Energy 0.160678 Eh
Sum of electronic and zero-point Energies -847.574566 Eh
Sum of electronic and thermal Energies -847.558845 Eh
Sum of electronic and thermal Enthalpies -847.557900 Eh
Sum of electronic and thermal Free Energies -847.621001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0423 3.0167 -0.0198 3.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8002 -112.7330 -99.3444 15.8524 2.1944 2.0499

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