GENERAL INFO

Title: 000186379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 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: -661.281025089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9301 5.1909 0.5870 10.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4365 -73.4392 -72.6982 17.9627 2.9506 2.3383

JOB |

Energies

Energy Value Units
SCF Done: -661.281003899 Eh
Zero-point correction 0.164855 Eh
Thermal correction to Energy 0.177722 Eh
Thermal correction to Enthalpy 0.178666 Eh
Thermal correction to Gibbs Free Energy 0.124342 Eh
Sum of electronic and zero-point Energies -661.116149 Eh
Sum of electronic and thermal Energies -661.103282 Eh
Sum of electronic and thermal Enthalpies -661.102337 Eh
Sum of electronic and thermal Free Energies -661.156662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3740 4.1348 1.4386 10.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4830 -68.8791 -74.8745 -17.2589 -5.5798 -2.4176

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