GENERAL INFO

Title: 000050578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 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: -695.539444660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6810 -7.5515 0.0208 7.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6834 -78.2775 -77.4215 -5.7672 -0.0595 -0.0280

JOB |

Energies

Energy Value Units
SCF Done: -695.539444887 Eh
Zero-point correction 0.098727 Eh
Thermal correction to Energy 0.110889 Eh
Thermal correction to Enthalpy 0.111833 Eh
Thermal correction to Gibbs Free Energy 0.058474 Eh
Sum of electronic and zero-point Energies -695.440718 Eh
Sum of electronic and thermal Energies -695.428556 Eh
Sum of electronic and thermal Enthalpies -695.427612 Eh
Sum of electronic and thermal Free Energies -695.480971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7305 -7.5469 -0.0126 7.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8028 -78.3850 -77.4215 -4.9506 -0.0258 -0.0028

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