GENERAL INFO

Title: 000029128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -623.023338360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8763 1.2073 0.0021 2.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9334 -74.0843 -78.5332 -2.3234 -0.0053 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -623.023334974 Eh
Zero-point correction 0.147041 Eh
Thermal correction to Energy 0.157096 Eh
Thermal correction to Enthalpy 0.158040 Eh
Thermal correction to Gibbs Free Energy 0.111051 Eh
Sum of electronic and zero-point Energies -622.876294 Eh
Sum of electronic and thermal Energies -622.866239 Eh
Sum of electronic and thermal Enthalpies -622.865295 Eh
Sum of electronic and thermal Free Energies -622.912284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8672 1.2214 -0.0021 2.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4135 -74.1825 -78.5332 2.4045 -0.0058 -0.0044

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