GENERAL INFO

Title: 000159872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 O 1
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: -620.362198736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2218 -5.0125 -0.0114 5.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1000 -88.5249 -77.5735 -10.5239 -0.0782 0.0477

JOB |

Energies

Energy Value Units
SCF Done: -620.362203885 Eh
Zero-point correction 0.168635 Eh
Thermal correction to Energy 0.180387 Eh
Thermal correction to Enthalpy 0.181331 Eh
Thermal correction to Gibbs Free Energy 0.129154 Eh
Sum of electronic and zero-point Energies -620.193569 Eh
Sum of electronic and thermal Energies -620.181817 Eh
Sum of electronic and thermal Enthalpies -620.180873 Eh
Sum of electronic and thermal Free Energies -620.233050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3198 -4.9877 -0.0095 5.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0754 -89.1102 -77.5735 -8.9960 -0.0842 0.0580

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