GENERAL INFO

Title: 000080322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -547.849150021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4459 -0.1754 0.0146 0.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6731 -75.0047 -73.2622 -13.0119 0.0265 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -547.849148774 Eh
Zero-point correction 0.142002 Eh
Thermal correction to Energy 0.151305 Eh
Thermal correction to Enthalpy 0.152249 Eh
Thermal correction to Gibbs Free Energy 0.107074 Eh
Sum of electronic and zero-point Energies -547.707146 Eh
Sum of electronic and thermal Energies -547.697844 Eh
Sum of electronic and thermal Enthalpies -547.696900 Eh
Sum of electronic and thermal Free Energies -547.742075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 0.1706 -0.0145 0.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4741 -75.2681 -73.2622 12.7176 -0.0219 0.0111

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