GENERAL INFO

Title: 000162652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 N 3 O 2
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: -620.439838035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1075 -7.5506 0.0007 7.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7132 -73.6193 -71.9416 -4.4993 -0.0007 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -620.439847854 Eh
Zero-point correction 0.096057 Eh
Thermal correction to Energy 0.106803 Eh
Thermal correction to Enthalpy 0.107748 Eh
Thermal correction to Gibbs Free Energy 0.058352 Eh
Sum of electronic and zero-point Energies -620.343791 Eh
Sum of electronic and thermal Energies -620.333045 Eh
Sum of electronic and thermal Enthalpies -620.332100 Eh
Sum of electronic and thermal Free Energies -620.381495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1441 7.5500 0.0007 7.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0214 -73.6806 -71.9415 -4.6265 0.0005 -0.0015

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